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

C29H25N3O4S2 — CID 19312044

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

N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312044) has the molecular formula C29H25N3O4S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312044
• Molecular Formula: C29H25N3O4S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.13
• IUPAC Name: N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C29H25N3O4S2/c1-36-24-11-5-9-22(16-24)30-27(33)19-38-25-12-6-10-23(17-25)31-29(35)26(15-20-13-14-37-18-20)32-28(34)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-15-
• InChIKey: ZFTJWORPGSYXHR-YSMPRRRNSA-N
• XLogP: 5.90
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.90
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-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 19312044) is N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is ZFTJWORPGSYXHR-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H25N3O4S2/c1-36-24-11-5-9-22(16-24)30-27(33)19-38-25-12-6-10-23(17-25)31-29(35)26(15-20-13-14-37-18-20)32-28(34)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-15-.

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

N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 543.67 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).