2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide

C16H20N2O2S — CID 82151792

IUPAC2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
SMILESCCCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C16H20N2O2S/c1-3-8-20-13-4-5-14-12(9-13)6-7-18(16(14)19)10-11(2)15(17)21/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,21)
InChIKeyAVWDCWWROQGZQO-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.71
Rot. Bonds6

About 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide

2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide (PubChem CID 82151792) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
PubChem CID82151792
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
SMILESCCCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C16H20N2O2S/c1-3-8-20-13-4-5-14-12(9-13)6-7-18(16(14)19)10-11(2)15(17)21/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,21)
InChIKeyAVWDCWWROQGZQO-UHFFFAOYSA-N
XLogP2.71
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151791
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151790
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034
3-(1-oxo-6-propoxyisoquinolin-2-yl)propanenitrile
CID 82143589
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
2-(piperidin-4-ylmethyl)-6-propoxyisoquinolin-1-one
CID 82151062
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
2-[(1-oxo-6-propoxyisoquinolin-2-yl)methyl]benzonitrile
CID 94757457
1-(2-methylbutyl)-5-propoxyindole
CID 116625570
N-methyl-N-propan-2-yl-2-(5-propoxyindol-1-yl)acetamide
CID 116625664
2-(5-propoxyindol-1-yl)ethanamine
CID 80643088
(Z)-2-ethyl-4-(5-propoxyindol-1-yl)but-2-enoic acid
CID 80648941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide (CID 82151792) is 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide is CCCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1.
What is the InChIKey of 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide?
The InChIKey is AVWDCWWROQGZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-8-20-13-4-5-14-12(9-13)6-7-18(16(14)19)10-11(2)15(17)21/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,21).
What are the key properties of 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide?
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide has a molecular weight of 304.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide is sourced from PubChem (CID 82151792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).