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

C29H25N3O3S2 — CID 22188810

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

N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188810) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188810
• Molecular Formula: C29H25N3O3S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.13
• IUPAC Name: N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H25N3O3S2/c1-20-7-9-23(10-8-20)30-27(33)19-37-25-13-11-24(12-14-25)31-29(35)26(17-21-15-16-36-18-21)32-28(34)22-5-3-2-4-6-22/h2-18H,19H2,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-17-
• InChIKey: VMOHAUAVPSIBSE-ONUIUJJFSA-N
• XLogP: 6.20
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188810) is N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)CSc2ccc(NC(=O)/C(=C/c3ccsc3)NC(=O)c3ccccc3)cc2)cc1.

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

The InChIKey is VMOHAUAVPSIBSE-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-20-7-9-23(10-8-20)30-27(33)19-37-25-13-11-24(12-14-25)31-29(35)26(17-21-15-16-36-18-21)32-28(34)22-5-3-2-4-6-22/h2-18H,19H2,1H3,(H,30,33)(H,31,35)(H,32,34)/b26-17-.

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

N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 527.67 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).