1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C19H13F3N2OS — CID 71053597

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCC(F)(F)c1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H13F3N2OS/c1-19(21,22)16-5-3-2-4-11(16)10-26-18-14-8-12(20)6-7-13(14)15(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25)
InChIKeyHNPYGQVMESBMRO-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.94
Rot. Bonds4

About 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053597) has the molecular formula C19H13F3N2OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053597
Molecular FormulaC19H13F3N2OS
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCC(F)(F)c1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H13F3N2OS/c1-19(21,22)16-5-3-2-4-11(16)10-26-18-14-8-12(20)6-7-13(14)15(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25)
InChIKeyHNPYGQVMESBMRO-UHFFFAOYSA-N
XLogP4.94
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053597) is 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is CC(F)(F)c1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is HNPYGQVMESBMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2OS/c1-19(21,22)16-5-3-2-4-11(16)10-26-18-14-8-12(20)6-7-13(14)15(9-23)17(25)24-18/h2-8H,10H2,1H3,(H,24,25).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 374.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).