3161-0482 Screening compound: 2-[5-(3,4-dichlorophenyl)-2-furyl]-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one

3161-0482 Screening compound: 2-[5-(3,4-dichlorophenyl)-2-furyl]-7-methyl-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one
3161-0482 Screening compound: 2-[5-(3,4-dichlorophenyl)-2-furyl]-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 3161-0482
2-[5-(3,4-dichlorophenyl)-2-furyl]-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

3161-0482

Molecular Formula

C20H17Cl2N3O2S (C20 H17 Cl2 N3 O2 S)

Compound Name

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

IUPAC name

5-[5-(34-dichlorophenyl)furan-2-yl]-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(c1ccc(-c(cc3)cc(Cl)c3Cl)o1)N1)=O)c1s2

InChI

InChI=1S/C20H17Cl2N3O2S/c1-25-7-6-11-16(9-25)28-20-17(11)19(26)23-18(24-20)15-5-4-14(27-15)10-2-3-12(21)13(22)8-10/h2-5,8,18,24H,6-7,9H2,1H3,(H,23,26)/t18-/m1/s1

InChI Key

YKGZEKDUDOKSPX-GOSISDBHSA-N

MDL Number (MFCD)

MFCD01243250

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.208

Distribution Coefficient, logD

3.270

Water Solubility, LogSw

-4.83

Polar Surface Area

48.009

Acid Dissociation Constant (pKa)

10.80

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

3161-0482 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3161-0482 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3161-0482?
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What is the minimum amount of 3161-0482 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3161-0482
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3161-0482
  • 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 3161-0482 available by request