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

C38H33N3O4S — CID 22186779

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

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186779) has the molecular formula C38H33N3O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186779
• Molecular Formula: C38H33N3O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.22
• IUPAC Name: N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(C)c2)c2ccccc2)cc1
• InChI: InChI=1S/C38H33N3O4S/c1-26-12-11-18-31(24-26)40-38(44)35(27-13-5-3-6-14-27)46-32-22-20-30(21-23-32)39-37(43)33(25-29-17-9-10-19-34(29)45-2)41-36(42)28-15-7-4-8-16-28/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-25-
• InChIKey: UNKHTYJXQNKVHO-IVQJCJPDSA-N
• XLogP: 7.89
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	7.89
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)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22186779) is N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2cccc(C)c2)c2ccccc2)cc1.

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

The InChIKey is UNKHTYJXQNKVHO-IVQJCJPDSA-N. The full InChI is InChI=1S/C38H33N3O4S/c1-26-12-11-18-31(24-26)40-38(44)35(27-13-5-3-6-14-27)46-32-22-20-30(21-23-32)39-37(43)33(25-29-17-9-10-19-34(29)45-2)41-36(42)28-15-7-4-8-16-28/h3-25,35H,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-25-.

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

N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 627.77 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).