(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-oxidothiomorpholin-1-ium-4-yl)but-2-enamide

CovInDB Inhibitor

CI003579

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-oxidothiomorpholin-1-ium-4-yl)but-2-enamide

Molecular Formula

C₂₅H₂₇ClFN₅O₄S

Molecular Weight

547.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(1-oxidothiomorpholin-1-ium-4-yl)but-2-enamide

InChI

InChI=1S/C25H27ClFN5O4S/c1-35-9-10-36-23-15-21-18(25(29-16-28-21)30-17-4-5-20(27)19(26)13-17)14-22(23)31-24(33)3-2-6-32-7-11-37(34)12-8-32/h2-5,13-16H,6-12H2,1H3,(H,31,33)(H,28,29,30)/b3-2+

InChI Key

YBGBRWKVGSKVQC-NSCUHMNNSA-N

Canonical SMILES

COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[S+]([O-])CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

547.15 g/mol

Computed by RDKit

logP

3.16

Computed by ALOGPS

logS

-4.09

Computed by ALOGPS

Heavy Atom Count

37

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

10

Computed by RDKit

Topological Polar Surface Area

111.67 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.