C685-0147 Screening compound: 3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-methoxybenzyl)benzamide

C685-0147 Screening compound: 3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-methoxybenzyl)benzamide
C685-0147 Screening compound: 3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-methoxybenzyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C685-0147
3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-methoxybenzyl)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

C685-0147

Molecular Formula

C20H21N3O4S2 (C20 H21 N3 O4 S2)

Compound Name

3-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]-N~1~-(3-methoxybenzyl)benzamide

IUPAC name

3-({55-dioxo-3aH4H6H6aH-5lambda6-thieno[34-d][13]thiazol-2-yl}amino)-N-[(3-methoxyphenyl)methyl]benzamide

SMILES

COc1cccc(CNC(c2cccc(NC3=NC(CS(C4)(=O)=O)C4S3)c2)=O)c1

InChI

InChI=1S/C20H21N3O4S2/c1-27-16-7-2-4-13(8-16)10-21-19(24)14-5-3-6-15(9-14)22-20-23-17-11-29(25,26)12-18(17)28-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)

InChI Key

XJWSNGCOSLLNPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782809

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.501

Distribution Coefficient, logD

2.500

Water Solubility, LogSw

-2.96

Polar Surface Area

79.299

Acid Dissociation Constant (pKa)

12.15

Base Dissociation Constant (pKb)

3.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

C685-0147 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 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 C685-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C685-0147?
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What is the minimum amount of C685-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C685-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C685-0147
  • 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 C685-0147 available by request