1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide

C13H13ClN2O2S — CID 113276462

IUPAC1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
SMILESCS(=O)CCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-19(18)7-6-15-13(17)11-8-9-4-2-3-5-10(9)12(14)16-11/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyRYXIPXBXQHEXDR-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.00
Rot. Bonds4

About 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide

1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide (PubChem CID 113276462) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
PubChem CID113276462
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
SMILESCS(=O)CCNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H13ClN2O2S/c1-19(18)7-6-15-13(17)11-8-9-4-2-3-5-10(9)12(14)16-11/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyRYXIPXBXQHEXDR-UHFFFAOYSA-N
XLogP2.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 43567471
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(2-cyclobutylethyl)isoquinoline-3-carboxamide
CID 115687065
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-(2-prop-2-ynylsulfanylethyl)isoquinoline-3-carboxamide
CID 103822716
1-chloro-N-[2-(cyclopenten-1-yl)ethyl]isoquinoline-3-carboxamide
CID 106173624
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
1-hydroxy-N-(2-methylsulfinylethyl)naphthalene-2-carboxamide
CID 115633303
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide (CID 113276462) is 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide is CS(=O)CCNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide?
The InChIKey is RYXIPXBXQHEXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-19(18)7-6-15-13(17)11-8-9-4-2-3-5-10(9)12(14)16-11/h2-5,8H,6-7H2,1H3,(H,15,17).
What are the key properties of 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide?
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 113276462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).