8012-4892 Screening compound: ethyl 3-amino-4-[(2-hydroxyethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

8012-4892 Screening compound: ethyl 3-amino-4-[(2-hydroxyethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate
8012-4892 Screening compound: ethyl 3-amino-4-[(2-hydroxyethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4892
ethyl 3-amino-4-[(2-hydroxyethyl)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

8012-4892

Molecular Formula

C13H14N2O5S2 (C13 H14 N2 O5 S2)

Compound Name

ethyl 3-amino-4-[(2-hydroxyethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

IUPAC name

ethyl 3-amino-4-[(2-hydroxyethyl)sulfanyl]-6-nitro-1-benzothiophene-2-carboxylate

SMILES

CCOC(c(sc1c2c(SCCO)cc([N+]([O-])=O)c1)c2N)=O

InChI

InChI=1S/C13H14N2O5S2/c1-2-20-13(17)12-11(14)10-8(21-4-3-16)5-7(15(18)19)6-9(10)22-12/h5-6,16H,2-4,14H2,1H3

InChI Key

USUDJWMZZXESJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03017873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.464

Distribution Coefficient, logD

2.464

Water Solubility, LogSw

-2.52

Polar Surface Area

91.162

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.77

References: we are preparing a list of scientific research reports with 8012-4892 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4892?
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What is the minimum amount of 8012-4892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4892
  • 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 8012-4892 available by request