1473-0076 Screening compound: N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-3-(morpholinosulfonyl)benzamide

1473-0076 Screening compound: N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-3-(morpholinosulfonyl)benzamide
1473-0076 Screening compound: N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-3-(morpholinosulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1473-0076
N~1~-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-3-(morpholinosulfonyl)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

1473-0076

Molecular Formula

C21H23N3O4S2 (C21 H23 N3 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(ccc(C(Nc(sc1c2CCCC1)c2C#N)=O)c1)c1S(N1CCOCC1)(=O)=O

InChI

InChI=1S/C21H23N3O4S2/c1-14-6-7-15(12-19(14)30(26,27)24-8-10-28-11-9-24)20(25)23-21-17(13-22)16-4-2-3-5-18(16)29-21/h6-7,12H,2-5,8-11H2,1H3,(H,23,25)

InChI Key

QJVHGLXMSGMOTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00741835

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

3.306

Distribution Coefficient, logD

-0.057

Water Solubility, LogSw

-3.78

Polar Surface Area

79.720

Acid Dissociation Constant (pKa)

4.04

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

1473-0076 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1473-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1473-0076?
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What is the minimum amount of 1473-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1473-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1473-0076
  • 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 1473-0076 available by request