1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C18H17FN2OS — CID 74223442

IUPAC1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1F
InChIInChI=1S/C18H17FN2OS/c1-11-5-4-6-12(16(11)19)10-23-18-14-8-3-2-7-13(14)15(9-20)17(22)21-18/h4-6H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyXSKMTRNRMNKDSU-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.87
Rot. Bonds3

About 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 74223442) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID74223442
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESCc1cccc(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1F
InChIInChI=1S/C18H17FN2OS/c1-11-5-4-6-12(16(11)19)10-23-18-14-8-3-2-7-13(14)15(9-20)17(22)21-18/h4-6H,2-3,7-8,10H2,1H3,(H,21,22)
InChIKeyXSKMTRNRMNKDSU-UHFFFAOYSA-N
XLogP3.87
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 74223442) is 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is Cc1cccc(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is XSKMTRNRMNKDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-11-5-4-6-12(16(11)19)10-23-18-14-8-3-2-7-13(14)15(9-20)17(22)21-18/h4-6H,2-3,7-8,10H2,1H3,(H,21,22).
What are the key properties of 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 328.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 74223442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).