C201-1213 Screening compound: methyl 4-({2-[3-oxo-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetyl}amino)benzoate

C201-1213 Screening compound: methyl 4-({2-[3-oxo-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetyl}amino)benzoate
C201-1213 Screening compound: methyl 4-({2-[3-oxo-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C201-1213
methyl 4-({2-[3-oxo-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]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

C201-1213

Molecular Formula

C21H19N5O4S (C21 H19 N5 O4 S)

Compound Name

methyl 4-({2-[3-oxo-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetyl}amino)benzoate

IUPAC name

methyl 4-(2-{5-oxo-10-thia-3468-tetraazatetracyclo[7.7.0.0^{26}.0^{1116}]hexadeca-1(9)2711(16)-tetraen-4-yl}acetamido)benzoate

SMILES

COC(c(cc1)ccc1NC(CN1N=C(c2c(N=C3)sc4c2CCCC4)N3C1=O)=O)=O

InChI

InChI=1S/C21H19N5O4S/c1-30-20(28)12-6-8-13(9-7-12)23-16(27)10-26-21(29)25-11-22-19-17(18(25)24-26)14-4-2-3-5-15(14)31-19/h6-9,11H,2-5,10H2,1H3,(H,23,27)

InChI Key

ARHIBOMGZKALRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26962962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.309

Distribution Coefficient, logD

3.309

Water Solubility, LogSw

-3.79

Polar Surface Area

85.834

Acid Dissociation Constant (pKa)

11.64

Base Dissociation Constant (pKb)

2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C201-1213 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C201-1213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C201-1213?
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What is the minimum amount of C201-1213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C201-1213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C201-1213
  • 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 C201-1213 available by request