4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid

C16H12N4O2S — CID 23007756

IUPAC4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESCc1c(C#N)c(N)nc(SCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C16H12N4O2S/c1-9-12(6-17)14(19)20-15(13(9)7-18)23-8-10-2-4-11(5-3-10)16(21)22/h2-5H,8H2,1H3,(H2,19,20)(H,21,22)
InChIKeyGEZHPGHZFMYIKO-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.71
Rot. Bonds4

About 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid

4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid (PubChem CID 23007756) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
PubChem CID23007756
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
SMILESCc1c(C#N)c(N)nc(SCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C16H12N4O2S/c1-9-12(6-17)14(19)20-15(13(9)7-18)23-8-10-2-4-11(5-3-10)16(21)22/h2-5H,8H2,1H3,(H2,19,20)(H,21,22)
InChIKeyGEZHPGHZFMYIKO-UHFFFAOYSA-N
XLogP2.71
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-amino-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-methylpyridine-3,5-dicarbonitrile
CID 23007758
4-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanylmethyl]benzoic acid
CID 958108
N-(4-acetylphenyl)-2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]acetamide
CID 23007666
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 23007680
2-amino-6-benzylsulfanyl-4-ethylpyridine-3,5-dicarbonitrile
CID 745538
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N,N-diethylacetamide
CID 23007633
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 28914266
4-amino-6-benzylsulfanyl-2-methylsulfanylpyrimidine-5-carbonitrile
CID 135005337
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 23007639
2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 1387121
bis(2-amino-6-[(4-tert-butylphenyl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile);N,N-dimethylformamide
CID 163330848
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 23007649

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid (CID 23007756) is 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid is Cc1c(C#N)c(N)nc(SCc2ccc(C(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
The InChIKey is GEZHPGHZFMYIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-9-12(6-17)14(19)20-15(13(9)7-18)23-8-10-2-4-11(5-3-10)16(21)22/h2-5H,8H2,1H3,(H2,19,20)(H,21,22).
What are the key properties of 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid?
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid has a molecular weight of 324.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 23007756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).