C172-0157 Screening compound: N-[2-(4-CHLOROPHENYL)ETHYL]-4-({2,4-DIOXO-1H,2H,3H,4H-THIENO[3,2-D]PYRIMIDIN-3-YL}METHYL)CYCLOHEXANE-1-CARBOXAMIDE

C172-0157 Screening compound: N-[2-(4-CHLOROPHENYL)ETHYL]-4-({2,4-DIOXO-1H,2H,3H,4H-THIENO[3,2-D]PYRIMIDIN-3-YL}METHYL)CYCLOHEXANE-1-CARBOXAMIDE
C172-0157 Screening compound: N-[2-(4-CHLOROPHENYL)ETHYL]-4-({2,4-DIOXO-1H,2H,3H,4H-THIENO[3,2-D]PYRIMIDIN-3-YL}METHYL)CYCLOHEXANE-1-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C172-0157
N-[2-(4-CHLOROPHENYL)ETHYL]-4-({2,4-DIOXO-1H,2H,3H,4H-THIENO[3,2-D]PYRIMIDIN-3-YL}METHYL)CYCLOHEXANE-1-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

C172-0157

Molecular Formula

C22H24ClN3O3S (C22 H24 ClN3 O3 S)

Compound Name

N-[2-(4-CHLOROPHENYL)ETHYL]-4-({2,4-DIOXO-1H,2H,3H,4H-THIENO[3,2-D]PYRIMIDIN-3-YL}METHYL)CYCLOHEXANE-1-CARBOXAMIDE

IUPAC name

n/a

SMILES

O=C(C1CCC(CN(C(c(scc2)c2N2)=O)C2=O)CC1)NCCc(cc1)ccc1Cl

InChI

InChI=1S/C22H24ClN3O3S/c23-17-7-3-14(4-8-17)9-11-24-20(27)16-5-1-15(2-6-16)13-26-21(28)19-18(10-12-30-19)25-22(26)29/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11,13H2,(H,24,27)(H,25,29)

InChI Key

AAEYSVFQXAXLNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723899

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.251

Distribution Coefficient, logD

4.250

Water Solubility, LogSw

-4.59

Polar Surface Area

65.946

Acid Dissociation Constant (pKa)

10.38

Base Dissociation Constant (pKb)

-0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

C172-0157 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C172-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C172-0157?
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What is the minimum amount of C172-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C172-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C172-0157
  • 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 C172-0157 available by request