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

C29H24N4O5S2 — CID 19312915

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

N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19312915) has the molecular formula C29H24N4O5S2 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312915
• Molecular Formula: C29H24N4O5S2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.12
• IUPAC Name: N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H24N4O5S2/c1-19-15-22(33(37)38)12-13-25(19)31-27(34)18-40-23-10-5-9-21(16-23)30-29(36)26(17-24-11-6-14-39-24)32-28(35)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,30,36)(H,31,34)(H,32,35)/b26-17-
• InChIKey: QLCKQXXMHAZLEY-ONUIUJJFSA-N
• XLogP: 6.11
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	6.11
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-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19312915) is N-[(Z)-3-[3-[2-(2-methyl-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-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)c1.

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

The InChIKey is QLCKQXXMHAZLEY-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H24N4O5S2/c1-19-15-22(33(37)38)12-13-25(19)31-27(34)18-40-23-10-5-9-21(16-23)30-29(36)26(17-24-11-6-14-39-24)32-28(35)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,30,36)(H,31,34)(H,32,35)/b26-17-.

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

N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 572.67 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).