3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one

C12H11F3N2OS — CID 106431189

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NCCSC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-16-10-7-8-3-1-2-4-9(8)11(18)17-10/h1-4,7H,5-6H2,(H2,16,17,18)
InChIKeyBAOJOUSTHVXKBH-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.19
Rot. Bonds4

About 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one

3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one (PubChem CID 106431189) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one
PubChem CID106431189
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NCCSC(F)(F)F)cc2ccccc12
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-16-10-7-8-3-1-2-4-9(8)11(18)17-10/h1-4,7H,5-6H2,(H2,16,17,18)
InChIKeyBAOJOUSTHVXKBH-UHFFFAOYSA-N
XLogP3.19
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(propylamino)-2H-isoquinolin-1-one
CID 60922442
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560
3-(hex-5-ynylamino)-2H-isoquinolin-1-one
CID 114159174
3-(3-propoxypropylamino)-2H-isoquinolin-1-one
CID 82944648
3-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-isoquinolin-1-one
CID 106144792
3-[(1-methylcyclopropyl)methylamino]-2H-isoquinolin-1-one
CID 114100793
N-cyclopropyl-3-[(1-oxo-2H-isoquinolin-3-yl)amino]propanamide
CID 79394641
3-[(2-hydroxy-4,4-dimethylpentyl)amino]-2H-isoquinolin-1-one
CID 107153160
3-[(4-methoxyphenyl)methylamino]-2H-isoquinolin-1-one
CID 16727391
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366
3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
CID 54939297

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one (CID 106431189) is 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one is O=c1[nH]c(NCCSC(F)(F)F)cc2ccccc12.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one?
The InChIKey is BAOJOUSTHVXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-16-10-7-8-3-1-2-4-9(8)11(18)17-10/h1-4,7H,5-6H2,(H2,16,17,18).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one?
3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one has a molecular weight of 288.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 106431189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).