3161-0499 Screening compound: 7-methyl-2-[(Z)-2-(3-nitrophenyl)-1-ethenyl]-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one

3161-0499 Screening compound: 7-methyl-2-[(Z)-2-(3-nitrophenyl)-1-ethenyl]-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
3161-0499 Screening compound: 7-methyl-2-[(Z)-2-(3-nitrophenyl)-1-ethenyl]-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 3161-0499
7-methyl-2-[(Z)-2-(3-nitrophenyl)-1-ethenyl]-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

3161-0499

Molecular Formula

C18H18N4O3S (C18 H18 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CN(CC1)Cc2c1c(C(NC(/C=C\c1cc([N+]([O-])=O)ccc1)N1)=O)c1s2

InChI

InChI=1S/C18H18N4O3S/c1-21-8-7-13-14(10-21)26-18-16(13)17(23)19-15(20-18)6-5-11-3-2-4-12(9-11)22(24)25/h2-6,9,15,20H,7-8,10H2,1H3,(H,19,23)/t15-/m1/s1

InChI Key

QOCHASNCRCUSRF-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01243234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.615

Distribution Coefficient, logD

1.678

Water Solubility, LogSw

-3.01

Polar Surface Area

73.203

Acid Dissociation Constant (pKa)

10.97

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

3161-0499 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 3161-0499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0499?
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What is the minimum amount of 3161-0499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0499
  • 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 3161-0499 available by request