1831-6107 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,4-dinitrobenzamide

1831-6107 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,4-dinitrobenzamide
1831-6107 Screening compound: N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,4-dinitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1831-6107
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,4-dinitrobenzamide

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

1831-6107

Molecular Formula

C15H12N4O5S (C15 H12 N4 O5 S)

Compound Name

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,4-dinitrobenzamide

IUPAC name

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-24-dinitrobenzamide

SMILES

CCc1c(C)sc(NC(c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)=O)c1C#N

InChI

InChI=1S/C15H12N4O5S/c1-3-10-8(2)25-15(12(10)7-16)17-14(20)11-5-4-9(18(21)22)6-13(11)19(23)24/h4-6H,3H2,1-2H3,(H,17,20)

InChI Key

NUDDMMBDHWHOEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01328226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.501

Distribution Coefficient, logD

-1.745

Water Solubility, LogSw

-4.21

Polar Surface Area

106.642

Acid Dissociation Constant (pKa)

2.15

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

1831-6107 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1831-6107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1831-6107?
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What is the minimum amount of 1831-6107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1831-6107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1831-6107
  • 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 1831-6107 available by request