4052-2945 Screening compound: 2-({2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

4052-2945 Screening compound: 2-({2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
4052-2945 Screening compound: 2-({2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4052-2945
2-({2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

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

4052-2945

Molecular Formula

C21H22N4O2S3 (C21 H22 N4 O2 S3)

Compound Name

2-({2-[(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

IUPAC name

2-[2-({5-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}sulfanyl)acetamido]-4H5H6H-cyclopenta[b]thiophene-3-carboxamide

SMILES

Cc1nc(SCC(Nc2c(C(N)=O)c(CCC3)c3s2)=O)c(c(CCCC2)c2s2)c2n1

InChI

InChI=1S/C21H22N4O2S3/c1-10-23-19(17-12-5-2-3-7-13(12)30-21(17)24-10)28-9-15(26)25-20-16(18(22)27)11-6-4-8-14(11)29-20/h2-9H2,1H3,(H2,22,27)(H,25,26)

InChI Key

FXTALIUFGCORSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02328224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.366

Distribution Coefficient, logD

3.053

Water Solubility, LogSw

-3.96

Polar Surface Area

76.597

Acid Dissociation Constant (pKa)

7.38

Base Dissociation Constant (pKb)

4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

4052-2945 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4052-2945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4052-2945?
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What is the minimum amount of 4052-2945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4052-2945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4052-2945
  • 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 4052-2945 available by request