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

CovInDB Inhibitor

CI003578

Name

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

Molecular Formula

C₂₆H₂₇ClFN₅O₄S

Molecular Weight

559.15 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-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(1-oxidothiomorpholin-1-ium-4-yl)but-2-enamide

InChI

InChI=1S/C26H27ClFN5O4S/c27-20-12-17(3-4-21(20)28)31-26-19-13-23(32-25(34)2-1-6-33-7-10-38(35)11-8-33)24(14-22(19)29-16-30-26)37-18-5-9-36-15-18/h1-4,12-14,16,18H,5-11,15H2,(H,32,34)(H,29,30,31)/b2-1+/t18-/m0/s1

InChI Key

ALYYJSYVJNWOTD-KROLTMCQSA-N

Canonical SMILES

O=C(/C=C/CN1CC[S+]([O-])CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

559.15 g/mol

Computed by RDKit

logP

3.19

Computed by ALOGPS

logS

-4.04

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

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.