3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide

C15H18N2O2S — CID 82151791

IUPAC3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
SMILESCCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C15H18N2O2S/c1-3-19-12-4-5-13-11(8-12)6-7-17(15(13)18)9-10(2)14(16)20/h4-8,10H,3,9H2,1-2H3,(H2,16,20)
InChIKeyDTTPXWKCHIDHKJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.32
Rot. Bonds5

About 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide

3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide (PubChem CID 82151791) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
PubChem CID82151791
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
SMILESCCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C15H18N2O2S/c1-3-19-12-4-5-13-11(8-12)6-7-17(15(13)18)9-10(2)14(16)20/h4-8,10H,3,9H2,1-2H3,(H2,16,20)
InChIKeyDTTPXWKCHIDHKJ-UHFFFAOYSA-N
XLogP2.32
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151790
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
2-methyl-3-[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]propanethioamide
CID 82151747
2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
CID 94758170
1-(5-ethoxyindol-1-yl)-3-methylpentan-2-one
CID 80643029
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
CID 82151328
5-ethoxy-1-(3-methylbutyl)indole
CID 110830943
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
CID 82771296

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide (CID 82151791) is 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide is CCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1.
What is the InChIKey of 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The InChIKey is DTTPXWKCHIDHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-19-12-4-5-13-11(8-12)6-7-17(15(13)18)9-10(2)14(16)20/h4-8,10H,3,9H2,1-2H3,(H2,16,20).
What are the key properties of 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide has a molecular weight of 290.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide is sourced from PubChem (CID 82151791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).