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

C30H26N4O4S2 — CID 19312927

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

N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312927) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312927
• Molecular Formula: C30H26N4O4S2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.14
• IUPAC Name: N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C30H26N4O4S2/c1-20(35)31-22-12-14-23(15-13-22)32-28(36)19-40-25-10-5-9-24(17-25)33-30(38)27(18-26-11-6-16-39-26)34-29(37)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,31,35)(H,32,36)(H,33,38)(H,34,37)/b27-18-
• InChIKey: JWVQSSGTXDNCMF-IMRQLAEWSA-N
• XLogP: 5.85
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
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-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312927) is N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CC(=O)Nc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)c2)cc1.

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

The InChIKey is JWVQSSGTXDNCMF-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-20(35)31-22-12-14-23(15-13-22)32-28(36)19-40-25-10-5-9-24(17-25)33-30(38)27(18-26-11-6-16-39-26)34-29(37)21-7-3-2-4-8-21/h2-18H,19H2,1H3,(H,31,35)(H,32,36)(H,33,38)(H,34,37)/b27-18-.

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

N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 570.70 g/mol, XLogP of 5.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).