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

C37H33N3O5S — CID 19311392

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

N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311392) has the molecular formula C37H33N3O5S and a molecular weight of 631.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311392
• Molecular Formula: C37H33N3O5S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.21
• IUPAC Name: N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C37H33N3O5S/c1-24(35(41)39-32-23-29(44-2)19-20-34(32)45-3)46-30-17-10-16-28(22-30)38-37(43)33(40-36(42)26-12-5-4-6-13-26)21-27-15-9-14-25-11-7-8-18-31(25)27/h4-24H,1-3H3,(H,38,43)(H,39,41)(H,40,42)/b33-21+
• InChIKey: MXUDNIRTFAUQMA-QNKGDIEWSA-N
• XLogP: 7.39
• 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	631.75
LogP ≤ 5	7.39
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-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311392) is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc4ccccc34)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is MXUDNIRTFAUQMA-QNKGDIEWSA-N. The full InChI is InChI=1S/C37H33N3O5S/c1-24(35(41)39-32-23-29(44-2)19-20-34(32)45-3)46-30-17-10-16-28(22-30)38-37(43)33(40-36(42)26-12-5-4-6-13-26)21-27-15-9-14-25-11-7-8-18-31(25)27/h4-24H,1-3H3,(H,38,43)(H,39,41)(H,40,42)/b33-21+.

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

N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 631.75 g/mol, XLogP of 7.39, 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-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).