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

C36H37ClFN5O5S — CID 50939852

IUPAC(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methyl-methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C36H37ClFN5O5S/c1-3-47-34-19-31-29(18-32(34)42-35(44)8-5-13-43(2)22-24-11-14-49(45,46)15-12-24)36(26(20-39)21-40-31)41-28-9-10-33(30(37)17-28)48-23-25-6-4-7-27(38)16-25/h4-10,16-19,21,24H,3,11-15,22-23H2,1-2H3,(H,40,41)(H,42,44)/b8-5+
InChIKeyFQTBGXDWSBSBFG-VMPITWQZSA-N
MW706.24 g/mol
LogP6.87
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)methyl-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)methyl-methylamino]but-2-enamide (PubChem CID 50939852) has the molecular formula C36H37ClFN5O5S and a molecular weight of 706.24 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)methyl-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)methyl-methylamino]but-2-enamide
PubChem CID50939852
Molecular FormulaC36H37ClFN5O5S
Molecular Weight706.24 g/mol
Exact Mass705.22
IUPAC Name(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methyl-methylamino]but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C36H37ClFN5O5S/c1-3-47-34-19-31-29(18-32(34)42-35(44)8-5-13-43(2)22-24-11-14-49(45,46)15-12-24)36(26(20-39)21-40-31)41-28-9-10-33(30(37)17-28)48-23-25-6-4-7-27(38)16-25/h4-10,16-19,21,24H,3,11-15,22-23H2,1-2H3,(H,40,41)(H,42,44)/b8-5+
InChIKeyFQTBGXDWSBSBFG-VMPITWQZSA-N
XLogP6.87
TPSA133.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.24
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)methyl-methylamino]but-2-enamide with MolForge

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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)methyl-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)methyl-methylamino]but-2-enamide (CID 50939852) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-[(1,1-dioxothian-4-yl)methyl-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)methyl-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)methyl-methylamino]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CC1CCS(=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)methyl-methylamino]but-2-enamide?
The InChIKey is FQTBGXDWSBSBFG-VMPITWQZSA-N. The full InChI is InChI=1S/C36H37ClFN5O5S/c1-3-47-34-19-31-29(18-32(34)42-35(44)8-5-13-43(2)22-24-11-14-49(45,46)15-12-24)36(26(20-39)21-40-31)41-28-9-10-33(30(37)17-28)48-23-25-6-4-7-27(38)16-25/h4-10,16-19,21,24H,3,11-15,22-23H2,1-2H3,(H,40,41)(H,42,44)/b8-5+.
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)methyl-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)methyl-methylamino]but-2-enamide has a molecular weight of 706.24 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 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)methyl-methylamino]but-2-enamide is sourced from PubChem (CID 50939852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).