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

C37H30ClN3O4S — CID 22186972

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

N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22186972) has the molecular formula C37H30ClN3O4S and a molecular weight of 648.18 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22186972
• Molecular Formula: C37H30ClN3O4S
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.16
• IUPAC Name: N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C37H30ClN3O4S/c1-45-31-14-8-9-25(23-31)24-33(41-35(42)27-12-6-3-7-13-27)36(43)39-30-19-21-32(22-20-30)46-34(26-10-4-2-5-11-26)37(44)40-29-17-15-28(38)16-18-29/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-24-
• InChIKey: HTHDUCNXNWBTPE-GIBOGKFOSA-N
• XLogP: 8.23
• 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	648.18
LogP ≤ 5	8.23
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-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22186972) is N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Cl)cc3)c3ccccc3)cc2)c1.

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

The InChIKey is HTHDUCNXNWBTPE-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H30ClN3O4S/c1-45-31-14-8-9-25(23-31)24-33(41-35(42)27-12-6-3-7-13-27)36(43)39-30-19-21-32(22-20-30)46-34(26-10-4-2-5-11-26)37(44)40-29-17-15-28(38)16-18-29/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-24-.

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

N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 648.18 g/mol, XLogP of 8.23, 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-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22186972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).