N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C38H34N4O6S — CID 19715253

About N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19715253) has the molecular formula C38H34N4O6S and a molecular weight of 674.78 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19715253
• Molecular Formula: C38H34N4O6S
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.22
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccccn2)c2ccccc2)cc1
• InChI: InChI=1S/C38H34N4O6S/c1-46-31-24-33(48-3)32(47-2)23-27(31)22-30(41-36(43)26-14-8-5-9-15-26)37(44)40-28-17-19-29(20-18-28)49-35(25-12-6-4-7-13-25)38(45)42-34-16-10-11-21-39-34/h4-24,35H,1-3H3,(H,40,44)(H,41,43)(H,39,42,45)/b30-22-
• InChIKey: WQMGISLHDRPDHP-SWKFRHMKSA-N
• XLogP: 6.99
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19715253) is N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccccn2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is WQMGISLHDRPDHP-SWKFRHMKSA-N. The full InChI is InChI=1S/C38H34N4O6S/c1-46-31-24-33(48-3)32(47-2)23-27(31)22-30(41-36(43)26-14-8-5-9-15-26)37(44)40-28-17-19-29(20-18-28)49-35(25-12-6-4-7-13-25)38(45)42-34-16-10-11-21-39-34/h4-24,35H,1-3H3,(H,40,44)(H,41,43)(H,39,42,45)/b30-22-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 674.78 g/mol, XLogP of 6.99, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).