8012-7629 Screening compound: methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-carboxylate

8012-7629 Screening compound: methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-carboxylate
8012-7629 Screening compound: methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7629
methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-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

8012-7629

Molecular Formula

C19H16N2O5S2 (C19 H16 N2 O5 S2)

Compound Name

methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-carboxylate

IUPAC name

methyl 4-(benzylsulfanyl)-3-acetamido-6-nitro-1-benzothiophene-2-carboxylate

SMILES

CC(Nc1c(C(OC)=O)sc2c1c(SCc1ccccc1)cc([N+]([O-])=O)c2)=O

InChI

InChI=1S/C19H16N2O5S2/c1-11(22)20-17-16-14(27-10-12-6-4-3-5-7-12)8-13(21(24)25)9-15(16)28-18(17)19(23)26-2/h3-9H,10H2,1-2H3,(H,20,22)

InChI Key

DWZMXDXGGCCWBO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03308096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.986

Distribution Coefficient, logD

2.949

Water Solubility, LogSw

-3.58

Polar Surface Area

77.135

Acid Dissociation Constant (pKa)

8.45

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

References: we are preparing a list of scientific research reports with 8012-7629 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7629?
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What is the minimum amount of 8012-7629 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7629
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7629
  • 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 8012-7629 available by request