4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid

C17H16N2O3S — CID 958108

IUPAC4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESCOCc1cc(C)nc(SCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-11-7-14(9-22-2)15(8-18)16(19-11)23-10-12-3-5-13(6-4-12)17(20)21/h3-7H,9-10H2,1-2H3,(H,20,21)
InChIKeyCTMNOSXVRHYXMV-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.40
Rot. Bonds6

About 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid

4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid (PubChem CID 958108) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
PubChem CID958108
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
SMILESCOCc1cc(C)nc(SCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C17H16N2O3S/c1-11-7-14(9-22-2)15(8-18)16(19-11)23-10-12-3-5-13(6-4-12)17(20)21/h3-7H,9-10H2,1-2H3,(H,20,21)
InChIKeyCTMNOSXVRHYXMV-UHFFFAOYSA-N
XLogP3.40
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 5302651
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
N-[(2S)-butan-2-yl]-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide
CID 40501036
4-(methoxymethyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 50874203
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126185717
N-(2-benzoylphenyl)-2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]acetamide;methane;molecular hydrogen
CID 158898943
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1210911
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 866024
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 6459560
2-[(4-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carboxylic acid
CID 45288800

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid (CID 958108) is 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid is COCc1cc(C)nc(SCc2ccc(C(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
The InChIKey is CTMNOSXVRHYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-11-7-14(9-22-2)15(8-18)16(19-11)23-10-12-3-5-13(6-4-12)17(20)21/h3-7H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid?
4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid has a molecular weight of 328.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 958108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).