1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C17H10ClFN2OS — CID 57401483

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccc(F)cc12
InChIInChI=1S/C17H10ClFN2OS/c18-15-4-2-1-3-10(15)9-23-17-12-6-5-11(19)7-13(12)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22)
InChIKeyRXZAGMRNNCOIIA-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.48
Rot. Bonds3

About 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 57401483) has the molecular formula C17H10ClFN2OS and a molecular weight of 344.80 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID57401483
Molecular FormulaC17H10ClFN2OS
Molecular Weight344.80 g/mol
Exact Mass344.02
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccc(F)cc12
InChIInChI=1S/C17H10ClFN2OS/c18-15-4-2-1-3-10(15)9-23-17-12-6-5-11(19)7-13(12)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22)
InChIKeyRXZAGMRNNCOIIA-UHFFFAOYSA-N
XLogP4.48
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 24884555
1-[(3-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 24785815
1-[(4-chlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 24785816
1-[(2,6-dichlorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57392783
1-[(2-chlorophenyl)methylsulfonyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57394415
1-[2-(2-chlorophenyl)ethylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57396256
8-[(2-Chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
CID 57398061
1-[(2-chlorophenyl)methylsulfanyl]-8-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57398062
1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57399717
1-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57401482
4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 57403224
1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57403225

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 57401483) is 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is RXZAGMRNNCOIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2OS/c18-15-4-2-1-3-10(15)9-23-17-12-6-5-11(19)7-13(12)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22).
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 344.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).