2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C31H22F3N3O2S2 — CID 19544467

About 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 19544467) has the molecular formula C31H22F3N3O2S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 19544467
• Molecular Formula: C31H22F3N3O2S2
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.11
• IUPAC Name: 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N
• InChI: InChI=1S/C31H22F3N3O2S2/c1-18-13-29(31(32,33)34)37-30(22(18)16-35)40-17-21-14-19(8-11-26(21)39-2)7-10-25(38)20-9-12-28-24(15-20)36-23-5-3-4-6-27(23)41-28/h3-15,36H,17H2,1-2H3/b10-7+
• InChIKey: YQSVTQDNMKNOSR-JXMROGBWSA-N
• XLogP: 8.69
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 19544467) is 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N.

What is the InChIKey of 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is YQSVTQDNMKNOSR-JXMROGBWSA-N. The full InChI is InChI=1S/C31H22F3N3O2S2/c1-18-13-29(31(32,33)34)37-30(22(18)16-35)40-17-21-14-19(8-11-26(21)39-2)7-10-25(38)20-9-12-28-24(15-20)36-23-5-3-4-6-27(23)41-28/h3-15,36H,17H2,1-2H3/b10-7+.

What are the key properties of 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 589.66 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19544467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).