C604-0176 Screening compound: 4-[2-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

C604-0176 Screening compound: 4-[2-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide
C604-0176 Screening compound: 4-[2-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C604-0176
4-[2-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C604-0176

Molecular Formula

C26H32N4O4S2 (C26 H32 N4 O4 S2)

Compound Name

4-[2-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-oxo[1]benzothieno[3,2-d]pyrimidin-3(4H)-yl]-N~1~-(tetrahydro-2-furanylmethyl)butanamide

IUPAC name

4-(4-{[(cyclopentylcarbamoyl)methyl]sulfanyl}-6-oxo-8-thia-35-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-5-yl)-N-[(oxolan-2-yl)methyl]butanamide

SMILES

O=C(CCCN(C1=O)C(SCC(NC2CCCC2)=O)=Nc2c1sc1c2cccc1)NCC1OCCC1

InChI

InChI=1S/C26H32N4O4S2/c31-21(27-15-18-9-6-14-34-18)12-5-13-30-25(33)24-23(19-10-3-4-11-20(19)36-24)29-26(30)35-16-22(32)28-17-7-1-2-8-17/h3-4,10-11,17-18H,1-2,5-9,12-16H2,(H,27,31)(H,28,32)/t18-/m1/s1

InChI Key

NYSNFOSNXFGGEA-GOSISDBHSA-N

MDL Number (MFCD)

MFCD04444918

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.323

Distribution Coefficient, logD

2.323

Water Solubility, LogSw

-2.60

Polar Surface Area

81.933

Acid Dissociation Constant (pKa)

14.20

Base Dissociation Constant (pKb)

0.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.80

C604-0176 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C604-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C604-0176?
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What is the minimum amount of C604-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C604-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C604-0176
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C604-0176 available by request