N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C37H31ClN4O4S — CID 22189093

About N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189093) has the molecular formula C37H31ClN4O4S and a molecular weight of 663.20 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189093
• Molecular Formula: C37H31ClN4O4S
• Molecular Weight: 663.20 g/mol
• Exact Mass: 662.18
• IUPAC Name: N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C37H31ClN4O4S/c1-24-20-31(33(46-2)22-30(24)38)41-37(45)34(26-11-5-3-6-12-26)47-29-17-15-28(16-18-29)40-36(44)32(21-25-10-9-19-39-23-25)42-35(43)27-13-7-4-8-14-27/h3-23,34H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b32-21-
• InChIKey: VRWJPBQTYOCUOG-QXPFVDMISA-N
• XLogP: 7.93
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.20
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189093) is N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is VRWJPBQTYOCUOG-QXPFVDMISA-N. The full InChI is InChI=1S/C37H31ClN4O4S/c1-24-20-31(33(46-2)22-30(24)38)41-37(45)34(26-11-5-3-6-12-26)47-29-17-15-28(16-18-29)40-36(44)32(21-25-10-9-19-39-23-25)42-35(43)27-13-7-4-8-14-27/h3-23,34H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b32-21-.

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

N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 663.20 g/mol, XLogP of 7.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).