N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C36H30ClN3O5S — CID 19311460

About N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311460) has the molecular formula C36H30ClN3O5S and a molecular weight of 652.17 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311460
• Molecular Formula: C36H30ClN3O5S
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.16
• IUPAC Name: N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(OC)c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C36H30ClN3O5S/c1-44-32-21-33(45-2)30(20-29(32)37)39-34(41)22-46-27-16-9-15-26(19-27)38-36(43)31(40-35(42)24-11-4-3-5-12-24)18-25-14-8-13-23-10-6-7-17-28(23)25/h3-21H,22H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b31-18+
• InChIKey: OFQRWQSYGGSJPJ-FDAWAROLSA-N
• XLogP: 7.65
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	7.65
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-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311460) is N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is COc1cc(OC)c(NC(=O)CSc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)cc1Cl.

What is the InChIKey of N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OFQRWQSYGGSJPJ-FDAWAROLSA-N. The full InChI is InChI=1S/C36H30ClN3O5S/c1-44-32-21-33(45-2)30(20-29(32)37)39-34(41)22-46-27-16-9-15-26(19-27)38-36(43)31(40-35(42)24-11-4-3-5-12-24)18-25-14-8-13-23-10-6-7-17-28(23)25/h3-21H,22H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b31-18+.

What are the key properties of N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 652.17 g/mol, XLogP of 7.65, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).