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

C40H30ClN3O3S — CID 19306134

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

N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306134) has the molecular formula C40H30ClN3O3S and a molecular weight of 668.22 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19306134
• Molecular Formula: C40H30ClN3O3S
• Molecular Weight: 668.22 g/mol
• Exact Mass: 667.17
• IUPAC Name: N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H30ClN3O3S/c41-31-23-21-27(22-24-31)25-36(44-38(45)30-14-5-2-6-15-30)39(46)42-32-17-10-18-33(26-32)48-37(29-12-3-1-4-13-29)40(47)43-35-20-9-16-28-11-7-8-19-34(28)35/h1-26,37H,(H,42,46)(H,43,47)(H,44,45)/b36-25+
• InChIKey: VNMWJLUUUBPROY-YRRMYEEHSA-N
• XLogP: 9.37
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.22
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306134) is N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc3ccccc23)c2ccccc2)c1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1.

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

The InChIKey is VNMWJLUUUBPROY-YRRMYEEHSA-N. The full InChI is InChI=1S/C40H30ClN3O3S/c41-31-23-21-27(22-24-31)25-36(44-38(45)30-14-5-2-6-15-30)39(46)42-32-17-10-18-33(26-32)48-37(29-12-3-1-4-13-29)40(47)43-35-20-9-16-28-11-7-8-19-34(28)35/h1-26,37H,(H,42,46)(H,43,47)(H,44,45)/b36-25+.

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

N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 668.22 g/mol, XLogP of 9.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-chlorophenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).