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

CovInDB Inhibitor

CI003577

Name

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

Molecular Formula

C₂₃H₂₃ClFN₅O₃S

Molecular Weight

503.12 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-methoxy-quinazolin-6-yl]-4-(1-oxidothiomorpholin-1-ium-4-yl)but-2-enamide

InChI

InChI=1S/C23H23ClFN5O3S/c1-33-21-13-19-16(23(27-14-26-19)28-15-4-5-18(25)17(24)11-15)12-20(21)29-22(31)3-2-6-30-7-9-34(32)10-8-30/h2-5,11-14H,6-10H2,1H3,(H,29,31)(H,26,27,28)/b3-2+

InChI Key

ZDUWHRWYHHJYGY-NSCUHMNNSA-N

Canonical SMILES

COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC[S+]([O-])CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

503.12 g/mol

Computed by RDKit

logP

3.11

Computed by ALOGPS

logS

-4.13

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

102.44 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.