N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32ClN3O4S — CID 19309567

About N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309567) has the molecular formula C38H32ClN3O4S and a molecular weight of 662.21 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309567
• Molecular Formula: C38H32ClN3O4S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.18
• IUPAC Name: N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3)c2)c1
• InChI: InChI=1S/C38H32ClN3O4S/c1-25-19-20-29(39)23-33(25)41-38(45)35(27-12-5-3-6-13-27)47-32-18-10-16-30(24-32)40-37(44)34(22-26-11-9-17-31(21-26)46-2)42-36(43)28-14-7-4-8-15-28/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-22-
• InChIKey: MHVIEVKUHWJUSH-VQNDASPWSA-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-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309567) is N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is MHVIEVKUHWJUSH-VQNDASPWSA-N. The full InChI is InChI=1S/C38H32ClN3O4S/c1-25-19-20-29(39)23-33(25)41-38(45)35(27-12-5-3-6-13-27)47-32-18-10-16-30(24-32)40-37(44)34(22-26-11-9-17-31(21-26)46-2)42-36(43)28-14-7-4-8-15-28/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-22-.

What are the key properties of N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-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-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).