8012-5613 Screening compound: ethyl 4-(isobutylsulfanyl)-6-nitro-3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate

8012-5613 Screening compound: ethyl 4-(isobutylsulfanyl)-6-nitro-3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate
8012-5613 Screening compound: ethyl 4-(isobutylsulfanyl)-6-nitro-3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5613
ethyl 4-(isobutylsulfanyl)-6-nitro-3-(1H-pyrrol-1-yl)-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

8012-5613

Molecular Formula

C19H20N2O4S2 (C19 H20 N2 O4 S2)

Compound Name

ethyl 4-(isobutylsulfanyl)-6-nitro-3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate

IUPAC name

ethyl 4-[(2-methylpropyl)sulfanyl]-6-nitro-3-(1H-pyrrol-1-yl)-1-benzothiophene-2-carboxylate

SMILES

CCOC(c(sc1c2c(SCC(C)C)cc([N+]([O-])=O)c1)c2-n1cccc1)=O

InChI

InChI=1S/C19H20N2O4S2/c1-4-25-19(22)18-17(20-7-5-6-8-20)16-14(26-11-12(2)3)9-13(21(23)24)10-15(16)27-18/h5-10,12H,4,11H2,1-3H3

InChI Key

YWAFPJAHTUOQMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.941

Distribution Coefficient, logD

5.941

Water Solubility, LogSw

-5.64

Polar Surface Area

58.504

Acid Dissociation Constant (pKa)

25.05

Base Dissociation Constant (pKb)

-3.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.58

References: we are preparing a list of scientific research reports with 8012-5613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5613?
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What is the minimum amount of 8012-5613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5613
  • 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 8012-5613 available by request