V008-0021 Screening compound: methyl (5E)-2-[(3,4-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

V008-0021 Screening compound: methyl (5E)-2-[(3,4-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate
V008-0021 Screening compound: methyl (5E)-2-[(3,4-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-0021
methyl (5E)-2-[(3,4-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-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

V008-0021

Molecular Formula

C21H19NO6S (C21 H19 NO6 S)

Compound Name

methyl (5E)-2-[(3,4-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-4,5-dihydrothiophene-3-carboxylate

IUPAC name

methyl (5E)-2-[(34-dimethoxyphenyl)amino]-5-[(3-hydroxyphenyl)methylidene]-4-oxo-45-dihydrothiophene-3-carboxylate

SMILES

COC(C(C1=O)=C(Nc(cc2)cc(OC)c2OC)S/C1=C/c1cc(O)ccc1)=O

InChI

InChI=1S/C21H19NO6S/c1-26-15-8-7-13(11-16(15)27-2)22-20-18(21(25)28-3)19(24)17(29-20)10-12-5-4-6-14(23)9-12/h4-11,22-23H,1-3H3

InChI Key

MSZNFQAHXUUPAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19880473

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

413.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.444

Distribution Coefficient, logD

3.256

Water Solubility, LogSw

-3.47

Polar Surface Area

75.415

Acid Dissociation Constant (pKa)

7.67

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

V008-0021 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V008-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-0021?
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What is the minimum amount of V008-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-0021
  • 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 V008-0021 available by request