2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C15H13N3O2S — CID 118902150

IUPAC2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyLNAUKZIMNYTWKQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.97
Rot. Bonds4

About 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 118902150) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID118902150
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O
InChIInChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20)
InChIKeyLNAUKZIMNYTWKQ-UHFFFAOYSA-N
XLogP2.97
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 138563322
6-(4-chloro-3-pyridinyl)pyridine-3-carbonitrile
CID 118902227
2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 130176368
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307
2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 118902140
ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 145016859
4-(5-cyano-2-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 168950696
2-[[4-(4-cyanophenyl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 121461419
2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
CID 70650330
3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;(4-cyanophenyl)boronic acid;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;methane
CID 160860427
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
3-[(5-cyanopyridine-2-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65261170

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 118902150) is 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C#N)cn1)C(=O)O.
What is the InChIKey of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LNAUKZIMNYTWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-15(2,14(19)20)21-13-5-6-17-9-11(13)12-4-3-10(7-16)8-18-12/h3-6,8-9H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 299.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 118902150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).