2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile

C11H12N2OS — CID 115032132

IUPAC2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C2CCSCC2)c[nH]c1=O
InChIInChI=1S/C11H12N2OS/c12-6-9-5-10(7-13-11(9)14)8-1-3-15-4-2-8/h5,7-8H,1-4H2,(H,13,14)
InChIKeyXKRAWPBODZLUIE-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.86
Rot. Bonds1

About 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile

2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile (PubChem CID 115032132) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile
PubChem CID115032132
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C2CCSCC2)c[nH]c1=O
InChIInChI=1S/C11H12N2OS/c12-6-9-5-10(7-13-11(9)14)8-1-3-15-4-2-8/h5,7-8H,1-4H2,(H,13,14)
InChIKeyXKRAWPBODZLUIE-UHFFFAOYSA-N
XLogP1.86
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,1-dioxothian-4-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 115046951
tert-butyl 3-(5-cyano-6-oxo-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 115052581
5-iodo-2-oxo-1H-pyridine-3-carbonitrile
CID 45480261
5-cyclopropyl-3-methyl-1H-pyridin-2-one
CID 83131325
3-(thian-4-yl)benzonitrile
CID 117292000
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
CID 169459058
5-cycloheptyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 105496283
5-(2-chlorobutanoyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 88708858
6-oxo-1,3,4,7-tetrahydrothiopyrano[3,4-c]pyridine-5-carbonitrile
CID 82375955
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 170466063
3-(5-cyano-6-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropanamide
CID 171868161

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile (CID 115032132) is 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile is N#Cc1cc(C2CCSCC2)c[nH]c1=O.
What is the InChIKey of 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile?
The InChIKey is XKRAWPBODZLUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c12-6-9-5-10(7-13-11(9)14)8-1-3-15-4-2-8/h5,7-8H,1-4H2,(H,13,14).
What are the key properties of 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile?
2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-(thian-4-yl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 115032132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).