N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32ClN3O4S — CID 22186764

About N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186764) has the molecular formula C38H32ClN3O4S and a molecular weight of 662.21 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186764
• Molecular Formula: C38H32ClN3O4S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1
• InChI: InChI=1S/C38H32ClN3O4S/c1-25-31(39)17-11-18-32(25)41-38(45)35(26-12-5-3-6-13-26)47-30-22-20-29(21-23-30)40-37(44)33(24-28-16-9-10-19-34(28)46-2)42-36(43)27-14-7-4-8-15-27/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-24-
• InChIKey: OLKZTLFWIOFYDG-GIBOGKFOSA-N
• XLogP: 8.54
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	8.54
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-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186764) is N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1.

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

The InChIKey is OLKZTLFWIOFYDG-GIBOGKFOSA-N. The full InChI is InChI=1S/C38H32ClN3O4S/c1-25-31(39)17-11-18-32(25)41-38(45)35(26-12-5-3-6-13-26)47-30-22-20-29(21-23-30)40-37(44)33(24-28-16-9-10-19-34(28)46-2)42-36(43)27-14-7-4-8-15-27/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-24-.

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

N-[(Z)-3-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 662.21 g/mol, XLogP of 8.54, 11 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-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).