D051-0031 Screening compound: 3-(2,2-dichlorovinyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2-dimethyl-N~1~-[(3-methyl-2-thienyl)methyl]-1-cyclopropanecarboxamide

D051-0031 Screening compound: 3-(2,2-dichlorovinyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2-dimethyl-N~1~-[(3-methyl-2-thienyl)methyl]-1-cyclopropanecarboxamide
D051-0031 Screening compound: 3-(2,2-dichlorovinyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2-dimethyl-N~1~-[(3-methyl-2-thienyl)methyl]-1-cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D051-0031
3-(2,2-dichlorovinyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2-dimethyl-N~1~-[(3-methyl-2-thienyl)methyl]-1-cyclopropanecarboxamide

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

D051-0031

Molecular Formula

C18H23Cl2NO3S2 (C18 H23 Cl2 NO3 S2)

Compound Name

3-(2,2-dichlorovinyl)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2,2-dimethyl-N~1~-[(3-methyl-2-thienyl)methyl]-1-cyclopropanecarboxamide

IUPAC name

3-(22-dichloroethenyl)-N-(11-dioxo-1lambda6-thiolan-3-yl)-22-dimethyl-N-[(3-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

SMILES

CC(C)(C1C=C(Cl)Cl)C1C(N(Cc1c(C)ccs1)C(CC1)CS1(=O)=O)=O

InChI

InChI=1S/C18H23Cl2NO3S2/c1-11-4-6-25-14(11)9-21(12-5-7-26(23,24)10-12)17(22)16-13(8-15(19)20)18(16,2)3/h4,6,8,12-13,16H,5,7,9-10H2,1-3H3

InChI Key

CIRMXDIICDADJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06646146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.649

Distribution Coefficient, logD

3.649

Water Solubility, LogSw

-3.87

Polar Surface Area

45.401

Acid Dissociation Constant (pKa)

20.41

Base Dissociation Constant (pKb)

-4.87

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

61.10

D051-0031 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D051-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D051-0031?
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What is the minimum amount of D051-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D051-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D051-0031
  • 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 D051-0031 available by request