4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one

C22H24N2O2S — CID 134311531

IUPAC4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
SMILESCCC1CCc2cc(NSC)cc(-c3cn(C)c(=O)c4ccccc34)c2O1
InChIInChI=1S/C22H24N2O2S/c1-4-16-10-9-14-11-15(23-27-3)12-19(21(14)26-16)20-13-24(2)22(25)18-8-6-5-7-17(18)20/h5-8,11-13,16,23H,4,9-10H2,1-3H3
InChIKeyCNMKVJYNOIBEOT-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.00
Rot. Bonds4

About 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one

4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one (PubChem CID 134311531) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
PubChem CID134311531
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
SMILESCCC1CCc2cc(NSC)cc(-c3cn(C)c(=O)c4ccccc34)c2O1
InChIInChI=1S/C22H24N2O2S/c1-4-16-10-9-14-11-15(23-27-3)12-19(21(14)26-16)20-13-24(2)22(25)18-8-6-5-7-17(18)20/h5-8,11-13,16,23H,4,9-10H2,1-3H3
InChIKeyCNMKVJYNOIBEOT-UHFFFAOYSA-N
XLogP5.00
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one (CID 134311531) is 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one is CCC1CCc2cc(NSC)cc(-c3cn(C)c(=O)c4ccccc34)c2O1.
What is the InChIKey of 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The InChIKey is CNMKVJYNOIBEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-4-16-10-9-14-11-15(23-27-3)12-19(21(14)26-16)20-13-24(2)22(25)18-8-6-5-7-17(18)20/h5-8,11-13,16,23H,4,9-10H2,1-3H3.
What are the key properties of 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one has a molecular weight of 380.51 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-6-(methylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 134311531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).