8013-1024 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide

8013-1024 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide
8013-1024 Screening compound: N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1024
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide

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

8013-1024

Molecular Formula

C21H23N3O4S2 (C21 H23 N3 O4 S2)

Compound Name

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide

IUPAC name

N-(3-cyano-6-methyl-4567-tetrahydro-1-benzothiophen-2-yl)-3-(morpholine-4-sulfonyl)benzamide

SMILES

CC(CC1)Cc2c1c(C#N)c(NC(c1cccc(S(N3CCOCC3)(=O)=O)c1)=O)s2

InChI

InChI=1S/C21H23N3O4S2/c1-14-5-6-17-18(13-22)21(29-19(17)11-14)23-20(25)15-3-2-4-16(12-15)30(26,27)24-7-9-28-10-8-24/h2-4,12,14H,5-11H2,1H3,(H,23,25)/t14-/m1/s1

InChI Key

SMWVYBIAFBLHGU-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03408976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.300

Distribution Coefficient, logD

0.036

Water Solubility, LogSw

-3.86

Polar Surface Area

79.720

Acid Dissociation Constant (pKa)

4.14

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

8013-1024 in Drug Discovery

Included in Screening Libraries

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 8013-1024 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1024?
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What is the minimum amount of 8013-1024 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1024
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1024
  • 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 8013-1024 available by request