8013-7314 Screening compound: 2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-N~1~-phenylacetamide

8013-7314 Screening compound: 2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-N~1~-phenylacetamide
8013-7314 Screening compound: 2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-N~1~-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7314
2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-N~1~-phenylacetamide

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

8013-7314

Molecular Formula

C19H19N3O2S2 (C19 H19 N3 O2 S2)

Compound Name

2-{[(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}-N~1~-phenylacetamide

IUPAC name

2-[({3-hydroxy-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-5-yl}methyl)sulfanyl]-N-phenylacetamide

SMILES

Oc1c(c(CCCC2)c2s2)c2nc(CSCC(Nc2ccccc2)=O)n1

InChI

InChI=1S/C19H19N3O2S2/c23-16(20-12-6-2-1-3-7-12)11-25-10-15-21-18(24)17-13-8-4-5-9-14(13)26-19(17)22-15/h1-3,6-7H,4-5,8-11H2,(H,20,23)(H,21,22,24)

InChI Key

ZPLPYPYNOWAFCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02572793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.139

Distribution Coefficient, logD

3.556

Water Solubility, LogSw

-4.47

Polar Surface Area

60.664

Acid Dissociation Constant (pKa)

6.95

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.58

8013-7314 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 8013-7314 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-7314 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7314
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7314
  • 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 8013-7314 available by request