7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C17H12FN3OS — CID 71053572

IUPAC7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3OS/c1-10-11(3-2-6-20-10)9-23-17-14-7-12(18)4-5-13(14)15(8-19)16(22)21-17/h2-7H,9H2,1H3,(H,21,22)
InChIKeyDSCACHHLNZCEJN-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.53
Rot. Bonds3

About 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053572) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053572
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3OS/c1-10-11(3-2-6-20-10)9-23-17-14-7-12(18)4-5-13(14)15(8-19)16(22)21-17/h2-7H,9H2,1H3,(H,21,22)
InChIKeyDSCACHHLNZCEJN-UHFFFAOYSA-N
XLogP3.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-{[(2-Cyanopyridin-3-Yl)methyl]sulfanyl}-6-Hydroxy-3,4-Dihydro-1h-Pyrano[3,4-C]pyridine-5-Carbonitrile
CID 53470409
5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2881454
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57392786
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57396258
6-propyl-2-[(3-pyridinylmethyl)sulfanyl]-4(3H)-pyrimidinone
CID 135473428
5-[[6-(Trifluoromethyl)-3-pyridinyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
CID 166951754
6-ethyl-2-((pyridin-3-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561573
4-Oxo-6-(pyridin-3-yl)-9-thia-3-azatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,11,13-pentaene-5-carbonitrile
CID 2816444
6-Ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-pyrimidin-4-ol
CID 135400711
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136169602
4-(5-ethyl-2-pyridinyl)-2-oxo-8-propyl-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carbonitrile;hydrochloride
CID 168276086

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053572) is 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is DSCACHHLNZCEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c1-10-11(3-2-6-20-10)9-23-17-14-7-12(18)4-5-13(14)15(8-19)16(22)21-17/h2-7H,9H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).