3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one

C12H11F3N2OS — CID 106432222

IUPAC3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1CCSC(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-17-10(16)7-8-3-1-2-4-9(8)11(17)18/h1-4,7H,5-6,16H2
InChIKeyPFBBDUSHNOWNPN-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one

3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one (PubChem CID 106432222) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one
PubChem CID106432222
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1CCSC(F)(F)F
InChIInChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-17-10(16)7-8-3-1-2-4-9(8)11(17)18/h1-4,7H,5-6,16H2
InChIKeyPFBBDUSHNOWNPN-UHFFFAOYSA-N
XLogP2.84
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-pentylisoquinolin-1-one
CID 43162648
2-(3-amino-1-oxoisoquinolin-2-yl)ethyl carbamate
CID 83203935
3-amino-2-[2-(diethylamino)ethyl]isoquinolin-1-one
CID 43341001
3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one
CID 61414104
[1-[2-(trifluoromethylsulfanyl)ethyl]indol-2-yl]methanamine
CID 116627096
3-amino-2-[(1-ethylcyclopropyl)methyl]isoquinolin-1-one
CID 114101614
3-amino-2-[(3-methylphenyl)methyl]isoquinolin-1-one
CID 60902327
3-amino-2-[(1,1-dioxothiolan-2-yl)methyl]isoquinolin-1-one
CID 81039820
3-[2-(trifluoromethylsulfanyl)ethylamino]-2H-isoquinolin-1-one
CID 106431189
3-nitro-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
CID 154079295
2-(trifluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-5-amine
CID 106432377
2-ethyl-3-methylsulfanylisoquinolin-1-one
CID 12593115

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one?
The IUPAC name of 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one (CID 106432222) is 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one?
The canonical SMILES for 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one is Nc1cc2ccccc2c(=O)n1CCSC(F)(F)F.
What is the InChIKey of 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one?
The InChIKey is PFBBDUSHNOWNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c13-12(14,15)19-6-5-17-10(16)7-8-3-1-2-4-9(8)11(17)18/h1-4,7H,5-6,16H2.
What are the key properties of 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one?
3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one has a molecular weight of 288.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(trifluoromethylsulfanyl)ethyl]isoquinolin-1-one is sourced from PubChem (CID 106432222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).