2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one

C13H15ClN2OS — CID 144823947

IUPAC2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one
SMILESCCc1cc2cccc(Cl)c2c(=O)n1CCSN
InChIInChI=1S/C13H15ClN2OS/c1-2-10-8-9-4-3-5-11(14)12(9)13(17)16(10)6-7-18-15/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQIKGHDKZCKEWPS-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.82
Rot. Bonds4

About 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one

2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one (PubChem CID 144823947) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one.

Molecular Properties

Compound Name2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one
PubChem CID144823947
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one
SMILESCCc1cc2cccc(Cl)c2c(=O)n1CCSN
InChIInChI=1S/C13H15ClN2OS/c1-2-10-8-9-4-3-5-11(14)12(9)13(17)16(10)6-7-18-15/h3-5,8H,2,6-7,15H2,1H3
InChIKeyQIKGHDKZCKEWPS-UHFFFAOYSA-N
XLogP2.82
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-[2-(dimethylamino)ethyl]-3-ethylisoquinolin-1-one
CID 144823942
2-(1-benzofuran-5-yl)-8-chloro-3-ethylisoquinolin-1-one
CID 144543857
8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 122538501
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2-aminoethyl)-8-chloro-3-ethylisoquinolin-1-one
CID 144824131
8-chloro-3-ethyl-2-(4-fluoro-3-pyridinyl)isoquinolin-1-one
CID 144835237
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-3-ethyl-2-(2-phenylethyl)isoquinolin-1-one
CID 144823958
8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
CID 71291782
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
8-chloro-1-ethyl-3-methylnaphthalene
CID 169255808
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one?
The IUPAC name of 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one (CID 144823947) is 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one.
What is the SMILES notation for 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one?
The canonical SMILES for 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one is CCc1cc2cccc(Cl)c2c(=O)n1CCSN.
What is the InChIKey of 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one?
The InChIKey is QIKGHDKZCKEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-10-8-9-4-3-5-11(14)12(9)13(17)16(10)6-7-18-15/h3-5,8H,2,6-7,15H2,1H3.
What are the key properties of 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one?
2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one has a molecular weight of 282.80 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one is sourced from PubChem (CID 144823947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).