3161-0541 Screening compound: 2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one

3161-0541 Screening compound: 2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
3161-0541 Screening compound: 2-(3,4-dimethoxyphenyl)-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 3161-0541
2-(3,4-dimethoxyphenyl)-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

3161-0541

Molecular Formula

C18H20N2O3S (C18 H20 N2 O3 S)

Compound Name

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

IUPAC name

5-(34-dimethoxyphenyl)-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-dien-3-one

SMILES

COc(ccc(C(Nc1c2c(CCCC3)c3s1)NC2=O)c1)c1OC

InChI

InChI=1S/C18H20N2O3S/c1-22-12-8-7-10(9-13(12)23-2)16-19-17(21)15-11-5-3-4-6-14(11)24-18(15)20-16/h7-9,16,20H,3-6H2,1-2H3,(H,19,21)/t16-/m1/s1

InChI Key

XJLRTWHJVPVXBC-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD00570154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.831

Distribution Coefficient, logD

2.831

Water Solubility, LogSw

-3.40

Polar Surface Area

51.461

Acid Dissociation Constant (pKa)

13.63

Base Dissociation Constant (pKb)

-3.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.89

3161-0541 in Drug Discovery

Included in Screening Libraries

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 3161-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0541?
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What is the minimum amount of 3161-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0541
  • 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 3161-0541 available by request