N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

C30H27N3O4S2 — CID 22188755

About N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188755) has the molecular formula C30H27N3O4S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188755
• Molecular Formula: C30H27N3O4S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c1
• InChI: InChI=1S/C30H27N3O4S2/c1-20(28(34)32-24-9-6-10-25(18-24)37-2)39-26-13-11-23(12-14-26)31-30(36)27(17-21-15-16-38-19-21)33-29(35)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-17-
• InChIKey: SPUBAAVUGPHUKI-PKAZHMFMSA-N
• XLogP: 6.29
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	6.29
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-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188755) is N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)c1.

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

The InChIKey is SPUBAAVUGPHUKI-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H27N3O4S2/c1-20(28(34)32-24-9-6-10-25(18-24)37-2)39-26-13-11-23(12-14-26)31-30(36)27(17-21-15-16-38-19-21)33-29(35)22-7-4-3-5-8-22/h3-20H,1-2H3,(H,31,36)(H,32,34)(H,33,35)/b27-17-.

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

N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 557.70 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).