N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C31H27ClN4O5S — CID 22189027

About N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189027) has the molecular formula C31H27ClN4O5S and a molecular weight of 603.10 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189027
• Molecular Formula: C31H27ClN4O5S
• Molecular Weight: 603.10 g/mol
• Exact Mass: 602.14
• IUPAC Name: N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)cc1Cl
• InChI: InChI=1S/C31H27ClN4O5S/c1-40-27-17-28(41-2)25(16-24(27)32)35-29(37)19-42-23-12-10-22(11-13-23)34-31(39)26(15-20-7-6-14-33-18-20)36-30(38)21-8-4-3-5-9-21/h3-18H,19H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b26-15-
• InChIKey: PAFHCWUPHUONSE-YSMPRRRNSA-N
• XLogP: 5.89
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.10
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189027) is N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1cc(OC)c(NC(=O)CSc2ccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)cc2)cc1Cl.

What is the InChIKey of N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is PAFHCWUPHUONSE-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H27ClN4O5S/c1-40-27-17-28(41-2)25(16-24(27)32)35-29(37)19-42-23-12-10-22(11-13-23)34-31(39)26(15-20-7-6-14-33-18-20)36-30(38)21-8-4-3-5-9-21/h3-18H,19H2,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b26-15-.

What are the key properties of N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 603.10 g/mol, XLogP of 5.89, 11 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-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).