V012-5851 Screening compound: ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

V012-5851 Screening compound: ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
V012-5851 Screening compound: ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-5851
ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-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

V012-5851

Molecular Formula

C21H31NO3S (C21 H31 NO3 S)

Compound Name

ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[(2E)-2-methylbut-2-enamido]-6-(2-methylbutan-2-yl)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(C)(C)C(CC1)Cc2c1c(C(OCC)=O)c(NC(/C(/C)=C/C)=O)s2

InChI

InChI=1S/C21H31NO3S/c1-7-13(4)18(23)22-19-17(20(24)25-9-3)15-11-10-14(12-16(15)26-19)21(5,6)8-2/h7,14H,8-12H2,1-6H3,(H,22,23)/t14-/m1/s1

InChI Key

TXDBKBYMEDQCQJ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD19957408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.193

Distribution Coefficient, logD

1.229

Water Solubility, LogSw

-5.03

Polar Surface Area

44.070

Acid Dissociation Constant (pKa)

3.44

Base Dissociation Constant (pKb)

-1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

References: we are preparing a list of scientific research reports with V012-5851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-5851?
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What is the minimum amount of V012-5851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-5851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-5851
  • 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 V012-5851 available by request