formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile

C24H20N2O2S3 — CID 143562979

IUPACformic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C3=CCC=CS3)c(C#N)c(SCc3cccs3)n2)cc1.O=CO
InChIInChI=1S/C23H18N2S3.CH2O2/c1-16-7-9-17(10-8-16)21-13-19(22-6-2-3-11-27-22)20(14-24)23(25-21)28-15-18-5-4-12-26-18;2-1-3/h3-13H,2,15H2,1H3;1H,(H,2,3)
InChIKeyLHGVZROEMZTKBO-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.97
Rot. Bonds5

About formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile

formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile (PubChem CID 143562979) has the molecular formula C24H20N2O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nameformic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile
PubChem CID143562979
Molecular FormulaC24H20N2O2S3
Molecular Weight464.64 g/mol
Exact Mass464.07
IUPAC Nameformic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C3=CCC=CS3)c(C#N)c(SCc3cccs3)n2)cc1.O=CO
InChIInChI=1S/C23H18N2S3.CH2O2/c1-16-7-9-17(10-8-16)21-13-19(22-6-2-3-11-27-22)20(14-24)23(25-21)28-15-18-5-4-12-26-18;2-1-3/h3-13H,2,15H2,1H3;1H,(H,2,3)
InChIKeyLHGVZROEMZTKBO-UHFFFAOYSA-N
XLogP6.97
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile?
The IUPAC name of formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile (CID 143562979) is formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(C3=CCC=CS3)c(C#N)c(SCc3cccs3)n2)cc1.O=CO.
What is the InChIKey of formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile?
The InChIKey is LHGVZROEMZTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S3.CH2O2/c1-16-7-9-17(10-8-16)21-13-19(22-6-2-3-11-27-22)20(14-24)23(25-21)28-15-18-5-4-12-26-18;2-1-3/h3-13H,2,15H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile?
formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile has a molecular weight of 464.64 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-(4-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)-4-(4H-thiopyran-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 143562979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).