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

C14H16N2O2S — CID 82151790

IUPAC3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
SMILESCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C14H16N2O2S/c1-9(13(15)19)8-16-6-5-10-7-11(18-2)3-4-12(10)14(16)17/h3-7,9H,8H2,1-2H3,(H2,15,19)
InChIKeyHIAMXISFHNSKRA-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.93
Rot. Bonds4

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

3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide (PubChem CID 82151790) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
PubChem CID82151790
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
SMILESCOc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1
InChIInChI=1S/C14H16N2O2S/c1-9(13(15)19)8-16-6-5-10-7-11(18-2)3-4-12(10)14(16)17/h3-7,9H,8H2,1-2H3,(H2,15,19)
InChIKeyHIAMXISFHNSKRA-UHFFFAOYSA-N
XLogP1.93
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.93
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
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
CID 94758170
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
CID 82151328
6-methoxy-2-(2-piperidin-2-ylethyl)isoquinolin-1-one
CID 82151396
2-[(2S)-2-aminopropyl]isoquinolin-1-one
CID 103934884
(2S)-2-amino-3-(5-methoxyindol-1-yl)propan-1-ol
CID 178146613
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
5-methoxy-1-(2-methylbutyl)indole
CID 116619323
2-hydroxy-3-(5-methoxyindol-1-yl)propanal
CID 145175310

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The IUPAC name of 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide (CID 82151790) is 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The canonical SMILES for 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide is COc1ccc2c(=O)n(CC(C)C(N)=S)ccc2c1.
What is the InChIKey of 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
The InChIKey is HIAMXISFHNSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(13(15)19)8-16-6-5-10-7-11(18-2)3-4-12(10)14(16)17/h3-7,9H,8H2,1-2H3,(H2,15,19).
What are the key properties of 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide?
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide has a molecular weight of 276.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide is sourced from PubChem (CID 82151790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).