4789-3997 Screening compound: isopropyl 2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate

4789-3997 Screening compound: isopropyl 2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
4789-3997 Screening compound: isopropyl 2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4789-3997
isopropyl 2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate

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

4789-3997

Molecular Formula

C18H24N2O2S2 (C18 H24 N2 O2 S2)

Compound Name

isopropyl 2-[(7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate

IUPAC name

propan-2-yl 2-({11-methyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-yl}sulfanyl)butanoate

SMILES

CCC(C(OC(C)C)=O)Sc1c(c(CCC(C)C2)c2s2)c2ncn1

InChI

InChI=1S/C18H24N2O2S2/c1-5-13(18(21)22-10(2)3)23-16-15-12-7-6-11(4)8-14(12)24-17(15)20-9-19-16/h9-11,13H,5-8H2,1-4H3

InChI Key

LKYKZGJYTQIKNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02968221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.576

Distribution Coefficient, logD

5.576

Water Solubility, LogSw

-5.57

Polar Surface Area

41.638

Acid Dissociation Constant (pKa)

17.49

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.10

4789-3997 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 4789-3997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4789-3997?
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What is the minimum amount of 4789-3997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4789-3997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4789-3997
  • 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 4789-3997 available by request