3161-0467 Screening compound: 2-(3-chlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one

3161-0467 Screening compound: 2-(3-chlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
3161-0467 Screening compound: 2-(3-chlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3161-0467
2-(3-chlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[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

3161-0467

Molecular Formula

C16H16ClN3OS (C16 H16 ClN3 OS)

Compound Name

2-(3-chlorophenyl)-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one

IUPAC name

5-(3-chlorophenyl)-11-methyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

CN(CC1)Cc2c1c(C(NC(c1cccc(Cl)c1)N1)=O)c1s2

InChI

InChI=1S/C16H16ClN3OS/c1-20-6-5-11-12(8-20)22-16-13(11)15(21)18-14(19-16)9-3-2-4-10(17)7-9/h2-4,7,14,19H,5-6,8H2,1H3,(H,18,21)/t14-/m1/s1

InChI Key

AXSAWZLICFHXOK-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01149725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.84

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.422

Distribution Coefficient, logD

1.484

Water Solubility, LogSw

-3.82

Polar Surface Area

39.610

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

3161-0467 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 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 3161-0467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0467?
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What is the minimum amount of 3161-0467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0467
  • 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 3161-0467 available by request