N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C44H37N3O5S — CID 19314780

About N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314780) has the molecular formula C44H37N3O5S and a molecular weight of 719.86 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314780
• Molecular Formula: C44H37N3O5S
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.25
• IUPAC Name: N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
• InChI: InChI=1S/C44H37N3O5S/c1-51-38-21-11-19-35(28-38)46-44(50)41(33-15-7-3-8-16-33)53-39-22-12-20-36(29-39)45-43(49)40(47-42(48)34-17-9-4-10-18-34)27-31-23-25-37(26-24-31)52-30-32-13-5-2-6-14-32/h2-29,41H,30H2,1H3,(H,45,49)(H,46,50)(H,47,48)/b40-27+
• InChIKey: FXJQQCLSIBGGPI-WOQJSSNBSA-N
• XLogP: 9.16
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	9.16
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-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314780) is N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is FXJQQCLSIBGGPI-WOQJSSNBSA-N. The full InChI is InChI=1S/C44H37N3O5S/c1-51-38-21-11-19-35(28-38)46-44(50)41(33-15-7-3-8-16-33)53-39-22-12-20-36(29-39)45-43(49)40(47-42(48)34-17-9-4-10-18-34)27-31-23-25-37(26-24-31)52-30-32-13-5-2-6-14-32/h2-29,41H,30H2,1H3,(H,45,49)(H,46,50)(H,47,48)/b40-27+.

What are the key properties of N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 719.86 g/mol, XLogP of 9.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).