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

C23H26N2O2S — CID 134311417

IUPAC4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
SMILESCCSNc1cc2c(c(-c3cn(C)c(=O)c4ccccc34)c1)OC(CC)CC2
InChIInChI=1S/C23H26N2O2S/c1-4-17-11-10-15-12-16(24-28-5-2)13-20(22(15)27-17)21-14-25(3)23(26)19-9-7-6-8-18(19)21/h6-9,12-14,17,24H,4-5,10-11H2,1-3H3
InChIKeyMXRPDVKPUWDRFB-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.39
Rot. Bonds5

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

4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one (PubChem CID 134311417) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
PubChem CID134311417
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one
SMILESCCSNc1cc2c(c(-c3cn(C)c(=O)c4ccccc34)c1)OC(CC)CC2
InChIInChI=1S/C23H26N2O2S/c1-4-17-11-10-15-12-16(24-28-5-2)13-20(22(15)27-17)21-14-25(3)23(26)19-9-7-6-8-18(19)21/h6-9,12-14,17,24H,4-5,10-11H2,1-3H3
InChIKeyMXRPDVKPUWDRFB-UHFFFAOYSA-N
XLogP5.39
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.39
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-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one (CID 134311417) is 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one is CCSNc1cc2c(c(-c3cn(C)c(=O)c4ccccc34)c1)OC(CC)CC2.
What is the InChIKey of 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
The InChIKey is MXRPDVKPUWDRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-4-17-11-10-15-12-16(24-28-5-2)13-20(22(15)27-17)21-14-25(3)23(26)19-9-7-6-8-18(19)21/h6-9,12-14,17,24H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one?
4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one has a molecular weight of 394.54 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-6-(ethylsulfanylamino)-3,4-dihydro-2H-chromen-8-yl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 134311417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).