2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C25H18BrF3N2O2S — CID 19550971

About 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19550971) has the molecular formula C25H18BrF3N2O2S and a molecular weight of 547.40 g/mol. Its IUPAC name is 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19550971
• Molecular Formula: C25H18BrF3N2O2S
• Molecular Weight: 547.40 g/mol
• Exact Mass: 546.02
• IUPAC Name: 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
• InChI: InChI=1S/C25H18BrF3N2O2S/c1-15-10-23(25(27,28)29)31-24(20(15)13-30)34-14-18-11-16(7-9-22(18)33-2)6-8-21(32)17-4-3-5-19(26)12-17/h3-12H,14H2,1-2H3/b8-6+
• InChIKey: AWMUAAYGQMERPA-SOFGYWHQSA-N
• XLogP: 7.24
• TPSA: 62.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.40
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
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 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19550971) is 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.

What is the InChIKey of 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is AWMUAAYGQMERPA-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H18BrF3N2O2S/c1-15-10-23(25(27,28)29)31-24(20(15)13-30)34-14-18-11-16(7-9-22(18)33-2)6-8-21(32)17-4-3-5-19(26)12-17/h3-12H,14H2,1-2H3/b8-6+.

What are the key properties of 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 547.40 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19550971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).