2969-0302 Screening compound: ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2969-0302 Screening compound: ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
2969-0302 Screening compound: ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2969-0302
ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

2969-0302

Molecular Formula

C16H22N2O2S2 (C16 H22 N2 O2 S2)

Compound Name

ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{[(2-methylprop-2-en-1-yl)carbamothioyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(NCC(C)=C)=S)sc2c1CCCC2)=O

InChI

InChI=1S/C16H22N2O2S2/c1-4-20-15(19)13-11-7-5-6-8-12(11)22-14(13)18-16(21)17-9-10(2)3/h2,4-9H2,1,3H3,(H2,17,18,21)

InChI Key

SOGBHLUPPPBOMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00809345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.164

Distribution Coefficient, logD

3.827

Water Solubility, LogSw

-4.11

Polar Surface Area

41.123

Acid Dissociation Constant (pKa)

7.33

Base Dissociation Constant (pKb)

-4.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

2969-0302 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2969-0302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2969-0302?
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What is the minimum amount of 2969-0302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2969-0302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2969-0302
  • 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 2969-0302 available by request