2513-0642 Screening compound: 5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2513-0642 Screening compound: 5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2513-0642 Screening compound: 5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2513-0642
5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

2513-0642

Molecular Formula

C24H25N3O4S2 (C24 H25 N3 O4 S2)

Compound Name

5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC name

5-methyl-2-{4-[methyl(phenyl)sulfamoyl]benzamido}-4567-tetrahydro-1-benzothiophene-3-carboxamide

SMILES

CC(CC1)Cc2c1sc(NC(c(cc1)ccc1S(N(C)c1ccccc1)(=O)=O)=O)c2C(N)=O

InChI

InChI=1S/C24H25N3O4S2/c1-15-8-13-20-19(14-15)21(22(25)28)24(32-20)26-23(29)16-9-11-18(12-10-16)33(30,31)27(2)17-6-4-3-5-7-17/h3-7,9-12,15H,8,13-14H2,1-2H3,(H2,25,28)(H,26,29)/t15-/m1/s1

InChI Key

UAJNDNCSQFTTEU-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02926660

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.375

Distribution Coefficient, logD

1.302

Water Solubility, LogSw

-4.04

Polar Surface Area

89.925

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

2513-0642 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2513-0642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2513-0642?
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What is the minimum amount of 2513-0642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2513-0642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2513-0642
  • 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 2513-0642 available by request