3613-0030 Screening compound: ethyl 2-{[6-({2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetate

3613-0030 Screening compound: ethyl 2-{[6-({2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetate
3613-0030 Screening compound: ethyl 2-{[6-({2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3613-0030
ethyl 2-{[6-({2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetate

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

3613-0030

Molecular Formula

C24H24N4O4S4 (C24 H24 N4 O4 S4)

Compound Name

ethyl 2-{[6-({2-[(3-methyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetate

IUPAC name

ethyl 2-({6-[2-({4-methyl-3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-5-yl}sulfanyl)acetamido]-13-benzothiazol-2-yl}sulfanyl)acetate

SMILES

CCOC(CSc1nc(ccc(NC(CSC(N2C)=Nc(sc3c4CCCC3)c4C2=O)=O)c2)c2s1)=O

InChI

InChI=1S/C24H24N4O4S4/c1-3-32-19(30)12-34-24-26-15-9-8-13(10-17(15)36-24)25-18(29)11-33-23-27-21-20(22(31)28(23)2)14-6-4-5-7-16(14)35-21/h8-10H,3-7,11-12H2,1-2H3,(H,25,29)

InChI Key

JMVGSOKETWGKDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02614773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.74

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.975

Distribution Coefficient, logD

4.975

Water Solubility, LogSw

-4.73

Polar Surface Area

78.021

Acid Dissociation Constant (pKa)

12.07

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

3613-0030 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3613-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3613-0030?
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What is the minimum amount of 3613-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3613-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3613-0030
  • 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 3613-0030 available by request