C202-3516 Screening compound: 1-(4-methoxybenzyl)-2-phenyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

C202-3516 Screening compound: 1-(4-methoxybenzyl)-2-phenyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
C202-3516 Screening compound: 1-(4-methoxybenzyl)-2-phenyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-3516
1-(4-methoxybenzyl)-2-phenyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

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

C202-3516

Molecular Formula

C24H24N2O2S (C24 H24 N2 O2 S)

Compound Name

1-(4-methoxybenzyl)-2-phenyl-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

IUPAC name

6-[(4-methoxyphenyl)methyl]-5-phenyl-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

COc1ccc(CN(C(c2ccccc2)N2)c(sc3c4CCCC3)c4C2=O)cc1

InChI

InChI=1S/C24H24N2O2S/c1-28-18-13-11-16(12-14-18)15-26-22(17-7-3-2-4-8-17)25-23(27)21-19-9-5-6-10-20(19)29-24(21)26/h2-4,7-8,11-14,22H,5-6,9-10,15H2,1H3,(H,25,27)/t22-/m0/s1

InChI Key

VJLPTMQZBLMSSY-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14731674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.53

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.118

Distribution Coefficient, logD

5.118

Water Solubility, LogSw

-5.02

Polar Surface Area

34.997

Acid Dissociation Constant (pKa)

13.43

Base Dissociation Constant (pKb)

-4.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.20

C202-3516 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 C202-3516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-3516?
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What is the minimum amount of C202-3516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-3516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-3516
  • 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 C202-3516 available by request