5400-0907 Screening compound: methyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

5400-0907 Screening compound: methyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
5400-0907 Screening compound: methyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5400-0907
methyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

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

5400-0907

Molecular Formula

C20H20N4O3S2 (C20 H20 N4 O3 S2)

Compound Name

methyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate

IUPAC name

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

SMILES

COC(c(cccc1)c1NC(CSc1nc(N)c(c(CCCC2)c2s2)c2n1)=O)=O

InChI

InChI=1S/C20H20N4O3S2/c1-27-19(26)11-6-2-4-8-13(11)22-15(25)10-28-20-23-17(21)16-12-7-3-5-9-14(12)29-18(16)24-20/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,22,25)(H2,21,23,24)

InChI Key

XCUFSBYWVHMMML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03295847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.965

Distribution Coefficient, logD

3.952

Water Solubility, LogSw

-4.40

Polar Surface Area

82.607

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

5400-0907 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 5400-0907 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5400-0907?
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What is the minimum amount of 5400-0907 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5400-0907
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5400-0907
  • 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 5400-0907 available by request