N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H30FN3O4S — CID 19309600

About N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309600) has the molecular formula C37H30FN3O4S and a molecular weight of 631.73 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309600
• Molecular Formula: C37H30FN3O4S
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)c2)c1
• InChI: InChI=1S/C37H30FN3O4S/c1-45-31-16-8-10-25(22-31)23-33(41-35(42)27-13-6-3-7-14-27)36(43)40-30-15-9-17-32(24-30)46-34(26-11-4-2-5-12-26)37(44)39-29-20-18-28(38)19-21-29/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42)/b33-23-
• InChIKey: SSBKPJMTPSIGEG-SNCSUOKWSA-N
• XLogP: 7.72
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	7.72
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-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309600) is N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)c2)c1.

What is the InChIKey of N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SSBKPJMTPSIGEG-SNCSUOKWSA-N. The full InChI is InChI=1S/C37H30FN3O4S/c1-45-31-16-8-10-25(22-31)23-33(41-35(42)27-13-6-3-7-14-27)36(43)40-30-15-9-17-32(24-30)46-34(26-11-4-2-5-12-26)37(44)39-29-20-18-28(38)19-21-29/h2-24,34H,1H3,(H,39,44)(H,40,43)(H,41,42)/b33-23-.

What are the key properties of N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 631.73 g/mol, XLogP of 7.72, 11 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-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).