N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32ClN3O5S — CID 21385953

About N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21385953) has the molecular formula C38H32ClN3O5S and a molecular weight of 678.21 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21385953
• Molecular Formula: C38H32ClN3O5S
• Molecular Weight: 678.21 g/mol
• Exact Mass: 677.18
• IUPAC Name: N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3)c3ccccc3)cc2)c1
• InChI: InChI=1S/C38H32ClN3O5S/c1-46-31-18-21-34(47-2)27(22-31)23-33(42-36(43)26-12-7-4-8-13-26)37(44)40-29-16-19-32(20-17-29)48-35(25-10-5-3-6-11-25)38(45)41-30-15-9-14-28(39)24-30/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-23-
• InChIKey: CTLMTNBTFFVSIF-SNCSUOKWSA-N
• XLogP: 8.24
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.21
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21385953) is N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3)c3ccccc3)cc2)c1.

What is the InChIKey of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CTLMTNBTFFVSIF-SNCSUOKWSA-N. The full InChI is InChI=1S/C38H32ClN3O5S/c1-46-31-18-21-34(47-2)27(22-31)23-33(42-36(43)26-12-7-4-8-13-26)37(44)40-29-16-19-32(20-17-29)48-35(25-10-5-3-6-11-25)38(45)41-30-15-9-14-28(39)24-30/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b33-23-.

What are the key properties of N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.21 g/mol, XLogP of 8.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).