N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C40H37N3O4S — CID 22188264

About N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22188264) has the molecular formula C40H37N3O4S and a molecular weight of 655.82 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22188264
• Molecular Formula: C40H37N3O4S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.25
• IUPAC Name: N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C40H37N3O4S/c1-27(2)29-20-18-28(19-21-29)26-35(43-38(44)31-14-8-5-9-15-31)39(45)41-32-22-24-33(25-23-32)48-37(30-12-6-4-7-13-30)40(46)42-34-16-10-11-17-36(34)47-3/h4-27,37H,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b35-26-
• InChIKey: CFHQMCMLSSDCPJ-JYUHDHNASA-N
• XLogP: 8.70
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22188264) is N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is CFHQMCMLSSDCPJ-JYUHDHNASA-N. The full InChI is InChI=1S/C40H37N3O4S/c1-27(2)29-20-18-28(19-21-29)26-35(43-38(44)31-14-8-5-9-15-31)39(45)41-32-22-24-33(25-23-32)48-37(30-12-6-4-7-13-30)40(46)42-34-16-10-11-17-36(34)47-3/h4-27,37H,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b35-26-.

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

N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 655.82 g/mol, XLogP of 8.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).