N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C42H35N3O4S — CID 22187419

About N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187419) has the molecular formula C42H35N3O4S and a molecular weight of 677.83 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187419
• Molecular Formula: C42H35N3O4S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.23
• IUPAC Name: N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc4ccccc34)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C42H35N3O4S/c1-2-49-34-24-20-29(21-25-34)28-38(45-40(46)32-15-7-4-8-16-32)41(47)43-33-22-26-35(27-23-33)50-39(31-13-5-3-6-14-31)42(48)44-37-19-11-17-30-12-9-10-18-36(30)37/h3-28,39H,2H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b38-28-
• InChIKey: OLQBDKGLGIGDBS-AWYAZMPSSA-N
• XLogP: 9.12
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	9.12
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)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187419) is N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3cccc4ccccc34)c3ccccc3)cc2)cc1.

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

The InChIKey is OLQBDKGLGIGDBS-AWYAZMPSSA-N. The full InChI is InChI=1S/C42H35N3O4S/c1-2-49-34-24-20-29(21-25-34)28-38(45-40(46)32-15-7-4-8-16-32)41(47)43-33-22-26-35(27-23-33)50-39(31-13-5-3-6-14-31)42(48)44-37-19-11-17-30-12-9-10-18-36(30)37/h3-28,39H,2H2,1H3,(H,43,47)(H,44,48)(H,45,46)/b38-28-.

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

N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 677.83 g/mol, XLogP of 9.12, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).