N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

C35H30IN3O4S — CID 19057716

About N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19057716) has the molecular formula C35H30IN3O4S and a molecular weight of 715.61 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19057716
• Molecular Formula: C35H30IN3O4S
• Molecular Weight: 715.61 g/mol
• Exact Mass: 715.10
• IUPAC Name: N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC3CC(=O)N(c4ccc(I)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C35H30IN3O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)25-7-4-3-5-8-25)34(42)37-27-9-6-10-29(20-27)44-31-21-32(40)39(35(31)43)28-17-15-26(36)16-18-28/h3-20,22,31H,21H2,1-2H3,(H,37,42)(H,38,41)/b30-19-
• InChIKey: UTVNZYMLNZNUDS-FSGOGVSDSA-N
• XLogP: 7.25
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19057716) is N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CC(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC3CC(=O)N(c4ccc(I)cc4)C3=O)c2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is UTVNZYMLNZNUDS-FSGOGVSDSA-N. The full InChI is InChI=1S/C35H30IN3O4S/c1-22(2)24-13-11-23(12-14-24)19-30(38-33(41)25-7-4-3-5-8-25)34(42)37-27-9-6-10-29(20-27)44-31-21-32(40)39(35(31)43)28-17-15-26(36)16-18-28/h3-20,22,31H,21H2,1-2H3,(H,37,42)(H,38,41)/b30-19-.

What are the key properties of N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 715.61 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).