N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C43H37N3O7S — CID 124653304

About N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124653304) has the molecular formula C43H37N3O7S and a molecular weight of 739.85 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124653304
• Molecular Formula: C43H37N3O7S
• Molecular Weight: 739.85 g/mol
• Exact Mass: 739.24
• IUPAC Name: N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C43H37N3O7S/c1-50-31-20-25-39(52-3)35(26-31)45-43(49)40(28-12-6-4-7-13-28)54-33-22-18-30(19-23-33)44-42(48)36(46-41(47)29-14-8-5-9-15-29)27-32-21-24-38(53-32)34-16-10-11-17-37(34)51-2/h4-27,40H,1-3H3,(H,44,48)(H,45,49)(H,46,47)/b36-27-/t40-/m1/s1
• InChIKey: PSHPRHAGRODDCA-GTLWNVMASA-N
• XLogP: 8.85
• TPSA: 128.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.85
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 124653304) is N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(NC(=O)[C@H](Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccccc4OC)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)c1.

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

The InChIKey is PSHPRHAGRODDCA-GTLWNVMASA-N. The full InChI is InChI=1S/C43H37N3O7S/c1-50-31-20-25-39(52-3)35(26-31)45-43(49)40(28-12-6-4-7-13-28)54-33-22-18-30(19-23-33)44-42(48)36(46-41(47)29-14-8-5-9-15-29)27-32-21-24-38(53-32)34-16-10-11-17-37(34)51-2/h4-27,40H,1-3H3,(H,44,48)(H,45,49)(H,46,47)/b36-27-/t40-/m1/s1.

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

N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 739.85 g/mol, XLogP of 8.85, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).