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

C30H26N4O3S — CID 19312316

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

N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312316) has the molecular formula C30H26N4O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312316
• Molecular Formula: C30H26N4O3S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C30H26N4O3S/c1-21-8-5-12-24(16-21)32-28(35)20-38-26-14-6-13-25(18-26)33-30(37)27(17-22-9-7-15-31-19-22)34-29(36)23-10-3-2-4-11-23/h2-19H,20H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b27-17-
• InChIKey: LTPMNXCGFNDDKL-PKAZHMFMSA-N
• XLogP: 5.53
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.53
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-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312316) is N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is LTPMNXCGFNDDKL-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H26N4O3S/c1-21-8-5-12-24(16-21)32-28(35)20-38-26-14-6-13-25(18-26)33-30(37)27(17-22-9-7-15-31-19-22)34-29(36)23-10-3-2-4-11-23/h2-19H,20H2,1H3,(H,32,35)(H,33,37)(H,34,36)/b27-17-.

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

N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).