N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C39H34IN3O4S — CID 19314713

About N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314713) has the molecular formula C39H34IN3O4S and a molecular weight of 767.69 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314713
• Molecular Formula: C39H34IN3O4S
• Molecular Weight: 767.69 g/mol
• Exact Mass: 767.13
• IUPAC Name: N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C39H34IN3O4S/c1-2-36(39(46)41-31-20-18-30(40)19-21-31)48-34-15-9-14-32(25-34)42-38(45)35(43-37(44)29-12-7-4-8-13-29)24-27-16-22-33(23-17-27)47-26-28-10-5-3-6-11-28/h3-25,36H,2,26H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b35-24-
• InChIKey: GPSZVGNZFNSLAG-BGDIREAQSA-N
• XLogP: 8.79
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.69
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314713) is N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(I)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is GPSZVGNZFNSLAG-BGDIREAQSA-N. The full InChI is InChI=1S/C39H34IN3O4S/c1-2-36(39(46)41-31-20-18-30(40)19-21-31)48-34-15-9-14-32(25-34)42-38(45)35(43-37(44)29-12-7-4-8-13-29)24-27-16-22-33(23-17-27)47-26-28-10-5-3-6-11-28/h3-25,36H,2,26H2,1H3,(H,41,46)(H,42,45)(H,43,44)/b35-24-.

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

N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 767.69 g/mol, XLogP of 8.79, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).