(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide

C35H35ClFN5O5S — CID 50939853

IUPAC(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNCC1CCS(=O)(=O)CC1
InChIInChI=1S/C35H35ClFN5O5S/c1-2-46-33-18-30-28(17-31(33)42-34(43)7-4-12-39-20-23-10-13-48(44,45)14-11-23)35(25(19-38)21-40-30)41-27-8-9-32(29(36)16-27)47-22-24-5-3-6-26(37)15-24/h3-9,15-18,21,23,39H,2,10-14,20,22H2,1H3,(H,40,41)(H,42,43)/b7-4+
InChIKeyWTAZONCKENSMHH-QPJJXVBHSA-N
MW692.21 g/mol
LogP6.53
Rot. Bonds13

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide (PubChem CID 50939853) has the molecular formula C35H35ClFN5O5S and a molecular weight of 692.21 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide
PubChem CID50939853
Molecular FormulaC35H35ClFN5O5S
Molecular Weight692.21 g/mol
Exact Mass691.20
IUPAC Name(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNCC1CCS(=O)(=O)CC1
InChIInChI=1S/C35H35ClFN5O5S/c1-2-46-33-18-30-28(17-31(33)42-34(43)7-4-12-39-20-23-10-13-48(44,45)14-11-23)35(25(19-38)21-40-30)41-27-8-9-32(29(36)16-27)47-22-24-5-3-6-26(37)15-24/h3-9,15-18,21,23,39H,2,10-14,20,22H2,1H3,(H,40,41)(H,42,43)/b7-4+
InChIKeyWTAZONCKENSMHH-QPJJXVBHSA-N
XLogP6.53
TPSA142.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.21
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide with MolForge

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Related Compounds

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(E)-N-[4-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11238293
(E)-4-(Methylamino)-but-2-enoic acid [4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxy-quinoline-6-yl]amide
CID 15603105
(E)-4-[(2-Fluoroethyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937466
(E)-4-[(4-Fluorobenzyl)methylamino]-but-2-enoic acid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinoline-6-yl]amide
CID 46937467
(E)-N-(4-(3-chloro-4-fluorophenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(prop-2-ynylamino)but-2-enamide
CID 52940774
(E)-4-Methylamino-but-2-enoicacid[4-(3-chloro-4-fluorophenylamino)-3-cyano-7-(2-fluoroethoxy)-quinolin-6-yl]-amide
CID 52946868
US10246444, Example 98
CID 135236566

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide (CID 50939853) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CNCC1CCS(=O)(=O)CC1.
What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide?
The InChIKey is WTAZONCKENSMHH-QPJJXVBHSA-N. The full InChI is InChI=1S/C35H35ClFN5O5S/c1-2-46-33-18-30-28(17-31(33)42-34(43)7-4-12-39-20-23-10-13-48(44,45)14-11-23)35(25(19-38)21-40-30)41-27-8-9-32(29(36)16-27)47-22-24-5-3-6-26(37)15-24/h3-9,15-18,21,23,39H,2,10-14,20,22H2,1H3,(H,40,41)(H,42,43)/b7-4+.
What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide?
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide has a molecular weight of 692.21 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methylamino]but-2-enamide is sourced from PubChem (CID 50939853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).