3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid

C21H22N2O3S — CID 174191717

IUPAC3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid
SMILESCc1c(Sc2[nH]c(=O)cc(CC3CCCCC3)c2C#N)cccc1C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-13-16(21(25)26)8-5-9-18(13)27-20-17(12-22)15(11-19(24)23-20)10-14-6-3-2-4-7-14/h5,8-9,11,14H,2-4,6-7,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyZSTZCNJDEFBPSF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.53
Rot. Bonds5

About 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid

3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid (PubChem CID 174191717) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid
PubChem CID174191717
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid
SMILESCc1c(Sc2[nH]c(=O)cc(CC3CCCCC3)c2C#N)cccc1C(=O)O
InChIInChI=1S/C21H22N2O3S/c1-13-16(21(25)26)8-5-9-18(13)27-20-17(12-22)15(11-19(24)23-20)10-14-6-3-2-4-7-14/h5,8-9,11,14H,2-4,6-7,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyZSTZCNJDEFBPSF-UHFFFAOYSA-N
XLogP4.53
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid with MolForge

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Related Compounds

cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
CID 154163446
isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
CID 174555520
3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
CID 159731961
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
4-(cyclohexylmethyl)benzene-1,3-dicarboxylic acid
CID 174566304
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-cyano-3-nitrososulfanylbenzoic acid
CID 89252941
4-(cyclopentylmethyl)benzene-1,3-dicarboxylic acid
CID 174778567

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid (CID 174191717) is 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid is Cc1c(Sc2[nH]c(=O)cc(CC3CCCCC3)c2C#N)cccc1C(=O)O.
What is the InChIKey of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid?
The InChIKey is ZSTZCNJDEFBPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-16(21(25)26)8-5-9-18(13)27-20-17(12-22)15(11-19(24)23-20)10-14-6-3-2-4-7-14/h5,8-9,11,14H,2-4,6-7,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid?
3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid has a molecular weight of 382.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(cyclohexylmethyl)-6-oxo-1H-pyridin-2-yl]sulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 174191717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).