N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C45H39N3O6S — CID 19314776

About N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314776) has the molecular formula C45H39N3O6S and a molecular weight of 749.89 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-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-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314776
• Molecular Formula: C45H39N3O6S
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.26
• IUPAC Name: N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
• InChI: InChI=1S/C45H39N3O6S/c1-52-37-25-26-41(53-2)39(29-37)47-45(51)42(33-15-8-4-9-16-33)55-38-20-12-19-35(28-38)46-44(50)40(48-43(49)34-17-10-5-11-18-34)27-31-21-23-36(24-22-31)54-30-32-13-6-3-7-14-32/h3-29,42H,30H2,1-2H3,(H,46,50)(H,47,51)(H,48,49)/b40-27+
• InChIKey: XZCDGCJDPBTPFJ-WOQJSSNBSA-N
• XLogP: 9.16
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethoxyanilino)-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-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314776) is N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-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-(2,5-dimethoxyanilino)-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-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccc(OC)c(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-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is XZCDGCJDPBTPFJ-WOQJSSNBSA-N. The full InChI is InChI=1S/C45H39N3O6S/c1-52-37-25-26-41(53-2)39(29-37)47-45(51)42(33-15-8-4-9-16-33)55-38-20-12-19-35(28-38)46-44(50)40(48-43(49)34-17-10-5-11-18-34)27-31-21-23-36(24-22-31)54-30-32-13-6-3-7-14-32/h3-29,42H,30H2,1-2H3,(H,46,50)(H,47,51)(H,48,49)/b40-27+.

What are the key properties of N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 749.89 g/mol, XLogP of 9.16, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).