N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C36H29ClN4O4S — CID 22189122

About N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189122) has the molecular formula C36H29ClN4O4S and a molecular weight of 649.17 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189122
• Molecular Formula: C36H29ClN4O4S
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.16
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C36H29ClN4O4S/c1-45-32-19-16-28(22-30(32)37)40-36(44)33(25-10-4-2-5-11-25)46-29-17-14-27(15-18-29)39-35(43)31(21-24-9-8-20-38-23-24)41-34(42)26-12-6-3-7-13-26/h2-23,33H,1H3,(H,39,43)(H,40,44)(H,41,42)/b31-21-
• InChIKey: JWPZLTQPFFKQES-YQYKVWLJSA-N
• XLogP: 7.63
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189122) is N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is JWPZLTQPFFKQES-YQYKVWLJSA-N. The full InChI is InChI=1S/C36H29ClN4O4S/c1-45-32-19-16-28(22-30(32)37)40-36(44)33(25-10-4-2-5-11-25)46-29-17-14-27(15-18-29)39-35(43)31(21-24-9-8-20-38-23-24)41-34(42)26-12-6-3-7-13-26/h2-23,33H,1H3,(H,39,43)(H,40,44)(H,41,42)/b31-21-.

What are the key properties of N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 649.17 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).