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

CovInDB Inhibitor

CI002461

Name

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

Molecular Formula

C₂₉H₂₈ClN₅O₃S

Molecular Weight

561.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H28ClN5O3S/c1-4-37-27-15-24-22(14-25(27)34-28(36)8-5-11-35(2)3)29(19(16-31)17-32-24)33-20-9-10-26(23(30)13-20)38-18-21-7-6-12-39-21/h5-10,12-15,17H,4,11,18H2,1-3H3,(H,32,33)(H,34,36)/b8-5+

InChI Key

VDXVVMLTFUWAMZ-VMPITWQZSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

561.16 g/mol

Computed by RDKit

logP

5.38

Computed by ALOGPS

logS

-5.47

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.