C046-0249 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

C046-0249 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide
C046-0249 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0249
N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)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

C046-0249

Molecular Formula

C25H28N4O5S (C25 H28 N4 O5 S)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-4-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)butanamide

SMILES

O=C(CCCNC(CN(C=Nc1c2c(CCCC3)c3s1)C2=O)=O)NCC1Oc(cccc2)c2OC1

InChI

InChI=1S/C25H28N4O5S/c30-21(27-12-16-14-33-18-7-2-3-8-19(18)34-16)10-5-11-26-22(31)13-29-15-28-24-23(25(29)32)17-6-1-4-9-20(17)35-24/h2-3,7-8,15-16H,1,4-6,9-14H2,(H,26,31)(H,27,30)/t16-/m0/s1

InChI Key

ZNQQRXCOKWXDNR-INIZCTEOSA-N

MDL Number (MFCD)

MFCD05028807

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.440

Distribution Coefficient, logD

1.440

Water Solubility, LogSw

-2.34

Polar Surface Area

90.626

Acid Dissociation Constant (pKa)

14.55

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

C046-0249 in Drug Discovery

Included in Screening Libraries

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 C046-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0249?
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What is the minimum amount of C046-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0249
  • 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 C046-0249 available by request