N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C37H33N3O3S2 — CID 19312177

About N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312177) has the molecular formula C37H33N3O3S2 and a molecular weight of 631.82 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312177
• Molecular Formula: C37H33N3O3S2
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.20
• IUPAC Name: N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C37H33N3O3S2/c1-25(2)27-16-18-30(19-17-27)38-37(43)34(28-10-5-3-6-11-28)45-32-15-9-14-31(23-32)39-36(42)33(22-26-20-21-44-24-26)40-35(41)29-12-7-4-8-13-29/h3-25,34H,1-2H3,(H,38,43)(H,39,42)(H,40,41)/b33-22-
• InChIKey: OAJOSIQVKYCYMY-NVMPUMLXSA-N
• XLogP: 8.75
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312177) is N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CC(C)c1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is OAJOSIQVKYCYMY-NVMPUMLXSA-N. The full InChI is InChI=1S/C37H33N3O3S2/c1-25(2)27-16-18-30(19-17-27)38-37(43)34(28-10-5-3-6-11-28)45-32-15-9-14-31(23-32)39-36(42)33(22-26-20-21-44-24-26)40-35(41)29-12-7-4-8-13-29/h3-25,34H,1-2H3,(H,38,43)(H,39,42)(H,40,41)/b33-22-.

What are the key properties of N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 631.82 g/mol, XLogP of 8.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).