1-ethylsulfanylisoquinoline-4-carboxylic acid

C12H11NO2S — CID 106767763

IUPAC1-ethylsulfanylisoquinoline-4-carboxylic acid
SMILESCCSc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO2S/c1-2-16-11-9-6-4-3-5-8(9)10(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyNXFYPRCXTADNEW-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.05
Rot. Bonds3

About 1-ethylsulfanylisoquinoline-4-carboxylic acid

1-ethylsulfanylisoquinoline-4-carboxylic acid (PubChem CID 106767763) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-ethylsulfanylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-ethylsulfanylisoquinoline-4-carboxylic acid
PubChem CID106767763
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-ethylsulfanylisoquinoline-4-carboxylic acid
SMILESCCSc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C12H11NO2S/c1-2-16-11-9-6-4-3-5-8(9)10(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15)
InChIKeyNXFYPRCXTADNEW-UHFFFAOYSA-N
XLogP3.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767781
1-(4-fluorophenyl)sulfanylisoquinoline-4-carboxylic acid
CID 106767741
1-[methyl(1-methylsulfanylbutan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106767444
4-(diethylamino)quinoline-3-carboxylic acid
CID 13295830
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
4-[ethyl(methyl)amino]quinoline-3-carboxylic acid
CID 61340798
4-butoxyquinoline-3-carboxylic acid
CID 61339357
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
1-[(1-ethylcyclobutyl)amino]isoquinoline-4-carboxylic acid
CID 106767560
4-[ethyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61340980
1-(4-methylpentoxy)isoquinoline-4-carboxylic acid
CID 106765776
4-pentoxyquinoline-3-carboxylic acid
CID 61339358

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-ethylsulfanylisoquinoline-4-carboxylic acid (CID 106767763) is 1-ethylsulfanylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-ethylsulfanylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-ethylsulfanylisoquinoline-4-carboxylic acid is CCSc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-ethylsulfanylisoquinoline-4-carboxylic acid?
The InChIKey is NXFYPRCXTADNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-16-11-9-6-4-3-5-8(9)10(7-13-11)12(14)15/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 1-ethylsulfanylisoquinoline-4-carboxylic acid?
1-ethylsulfanylisoquinoline-4-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).