1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile

C19H13F3N2OS — CID 71053569

IUPAC1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H13F3N2OS/c1-11-4-2-3-5-12(11)10-26-18-15-8-13(19(20,21)22)6-7-14(15)16(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25)
InChIKeyQQFVWEXVFHQAKC-UHFFFAOYSA-N
MW374.39 g/mol
LogP5.02
Rot. Bonds3

About 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile

1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile (PubChem CID 71053569) has the molecular formula C19H13F3N2OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile
PubChem CID71053569
Molecular FormulaC19H13F3N2OS
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C19H13F3N2OS/c1-11-4-2-3-5-12(11)10-26-18-15-8-13(19(20,21)22)6-7-14(15)16(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25)
InChIKeyQQFVWEXVFHQAKC-UHFFFAOYSA-N
XLogP5.02
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile (CID 71053569) is 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile is Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile?
The InChIKey is QQFVWEXVFHQAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2OS/c1-11-4-2-3-5-12(11)10-26-18-15-8-13(19(20,21)22)6-7-14(15)16(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25).
What are the key properties of 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile?
1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methylsulfanyl]-3-oxo-7-(trifluoromethyl)-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).