8012-5611 Screening compound: methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

8012-5611 Screening compound: methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate
8012-5611 Screening compound: methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5611
methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-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

8012-5611

Molecular Formula

C14H14N2O6S2 (C14 H14 N2 O6 S2)

Compound Name

methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

IUPAC name

methyl 3-amino-4-[(2-ethoxy-2-oxoethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

SMILES

CCOC(CSc1cc([N+]([O-])=O)cc2c1c(N)c(C(OC)=O)s2)=O

InChI

InChI=1S/C14H14N2O6S2/c1-3-22-10(17)6-23-8-4-7(16(19)20)5-9-11(8)12(15)13(24-9)14(18)21-2/h4-5H,3,6,15H2,1-2H3

InChI Key

ADWWVBBWJCKFCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.888

Distribution Coefficient, logD

2.888

Water Solubility, LogSw

-3.43

Polar Surface Area

95.086

Acid Dissociation Constant (pKa)

17.89

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

References: we are preparing a list of scientific research reports with 8012-5611 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5611?
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What is the minimum amount of 8012-5611 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5611
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5611
  • 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 8012-5611 available by request