(E)-N-[4-[3-chloro-4-(4-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002499

Name

(E)-N-[4-[3-chloro-4-(4-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₃H₂₉ClN₆O₂S₂

Molecular Weight

640.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-(4-phenylthiazol-2-yl)sulfanyl-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C33H29ClN6O2S2/c1-4-42-29-17-26-24(16-27(29)38-31(41)11-8-14-40(2)3)32(22(18-35)19-36-26)37-23-12-13-30(25(34)15-23)44-33-39-28(20-43-33)21-9-6-5-7-10-21/h5-13,15-17,19-20H,4,14H2,1-3H3,(H,36,37)(H,38,41)/b11-8+

InChI Key

YAWRCBHLRDCILP-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

640.15 g/mol

Computed by RDKit

logP

6.73

Computed by ALOGPS

logS

-5.54

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

103.17 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.