5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C18H13FN2OS — CID 71053561

IUPAC5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(CSc2[nH]c(=O)c(C#N)c3c(F)cccc23)c1
InChIInChI=1S/C18H13FN2OS/c1-11-4-2-5-12(8-11)10-23-18-13-6-3-7-15(19)16(13)14(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyIAWXVUXRLFONQS-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.14
Rot. Bonds3

About 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053561) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053561
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(CSc2[nH]c(=O)c(C#N)c3c(F)cccc23)c1
InChIInChI=1S/C18H13FN2OS/c1-11-4-2-5-12(8-11)10-23-18-13-6-3-7-15(19)16(13)14(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyIAWXVUXRLFONQS-UHFFFAOYSA-N
XLogP4.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138532
4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
CID 71053548
7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
CID 90137705
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003492
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907772
1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90137702
7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053557
7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053611
5-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 148741337
4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 100776333
1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 74223442
3,5-difluoro-4-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 63537880

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053561) is 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1cccc(CSc2[nH]c(=O)c(C#N)c3c(F)cccc23)c1.
What is the InChIKey of 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is IAWXVUXRLFONQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-11-4-2-5-12(8-11)10-23-18-13-6-3-7-15(19)16(13)14(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).