2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C13H15NO3S — CID 65263301

IUPAC2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCSCC(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H15NO3S/c1-18-8-12(15)14-6-9-4-2-3-5-10(9)11(7-14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyGVXUZAQOTAMJJN-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.56
Rot. Bonds3

About 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65263301) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65263301
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCSCC(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C13H15NO3S/c1-18-8-12(15)14-6-9-4-2-3-5-10(9)11(7-14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKeyGVXUZAQOTAMJJN-UHFFFAOYSA-N
XLogP1.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689229
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65263301) is 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CSCC(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is GVXUZAQOTAMJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-18-8-12(15)14-6-9-4-2-3-5-10(9)11(7-14)13(16)17/h2-5,11H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65263301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).