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

C43H37N3O5S — CID 124653319

About N-[(Z)-3-[4-[(1R)-2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 124653319) has the molecular formula C43H37N3O5S and a molecular weight of 707.85 g/mol. Its IUPAC name is N-[(Z)-3-[4-[(1R)-2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 124653319
• Molecular Formula: C43H37N3O5S
• Molecular Weight: 707.85 g/mol
• Exact Mass: 707.25
• IUPAC Name: N-[(Z)-3-[4-[(1R)-2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@@H](C(=O)Nc3ccc(C)cc3C)c3ccccc3)cc2)o1
• InChI: InChI=1S/C43H37N3O5S/c1-28-18-24-36(29(2)26-28)45-43(49)40(30-12-6-4-7-13-30)52-34-22-19-32(20-23-34)44-42(48)37(46-41(47)31-14-8-5-9-15-31)27-33-21-25-39(51-33)35-16-10-11-17-38(35)50-3/h4-27,40H,1-3H3,(H,44,48)(H,45,49)(H,46,47)/b37-27-/t40-/m1/s1
• InChIKey: AFXDCVQOUNVREI-OTXHSTIJSA-N
• XLogP: 9.45
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.85
LogP ≤ 5	9.45
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-[(1R)-2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 124653319) is N-[(Z)-3-[4-[(1R)-2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1-c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(S[C@@H](C(=O)Nc3ccc(C)cc3C)c3ccccc3)cc2)o1.

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

The InChIKey is AFXDCVQOUNVREI-OTXHSTIJSA-N. The full InChI is InChI=1S/C43H37N3O5S/c1-28-18-24-36(29(2)26-28)45-43(49)40(30-12-6-4-7-13-30)52-34-22-19-32(20-23-34)44-42(48)37(46-41(47)31-14-8-5-9-15-31)27-33-21-25-39(51-33)35-16-10-11-17-38(35)50-3/h4-27,40H,1-3H3,(H,44,48)(H,45,49)(H,46,47)/b37-27-/t40-/m1/s1.

What are the key properties of N-[(Z)-3-[4-[(1R)-2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 707.85 g/mol, XLogP of 9.45, 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-[(1R)-2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(2-methoxyphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 124653319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).