0988-0158 Screening compound: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid

0988-0158 Screening compound: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid
0988-0158 Screening compound: 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0988-0158
2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid

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

0988-0158

Molecular Formula

C19H18N2O7S (C19 H18 N2 O7 S)

Compound Name

2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid

IUPAC name

2-{[3-(ethoxycarbonyl)-4567-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-6-nitrobenzoic acid

SMILES

CCOC(c1c(NC(c2c(C(O)=O)c([N+]([O-])=O)ccc2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C19H18N2O7S/c1-2-28-19(25)15-10-6-3-4-9-13(10)29-17(15)20-16(22)11-7-5-8-12(21(26)27)14(11)18(23)24/h5,7-8H,2-4,6,9H2,1H3,(H,20,22)(H,23,24)

InChI Key

DKRCCMCDOUWSFL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00725098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.278

Distribution Coefficient, logD

-2.873

Water Solubility, LogSw

-3.88

Polar Surface Area

105.287

Acid Dissociation Constant (pKa)

1.25

Base Dissociation Constant (pKb)

-8.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

0988-0158 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0988-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0988-0158?
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What is the minimum amount of 0988-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0988-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0988-0158
  • 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 0988-0158 available by request