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

C28H22N4O5S2 — CID 22189437

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

N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 22189437) has the molecular formula C28H22N4O5S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189437
• Molecular Formula: C28H22N4O5S2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.10
• IUPAC Name: N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H22N4O5S2/c33-26(29-20-8-12-22(13-9-20)32(36)37)18-39-23-14-10-21(11-15-23)30-28(35)25(17-24-7-4-16-38-24)31-27(34)19-5-2-1-3-6-19/h1-17H,18H2,(H,29,33)(H,30,35)(H,31,34)/b25-17-
• InChIKey: BZWBDDVDWMRCQR-UQQQWYQISA-N
• XLogP: 5.80
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 22189437) is N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is BZWBDDVDWMRCQR-UQQQWYQISA-N. The full InChI is InChI=1S/C28H22N4O5S2/c33-26(29-20-8-12-22(13-9-20)32(36)37)18-39-23-14-10-21(11-15-23)30-28(35)25(17-24-7-4-16-38-24)31-27(34)19-5-2-1-3-6-19/h1-17H,18H2,(H,29,33)(H,30,35)(H,31,34)/b25-17-.

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

N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 558.64 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).