2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

C13H15NO3S — CID 113363484

IUPAC2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCSCCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15NO3S/c1-18-5-4-12(15)14-7-10-3-2-9(13(16)17)6-11(10)8-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKSCPRIIGEPTSIM-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.98
Rot. Bonds4

About 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 113363484) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID113363484
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESCSCCC(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C13H15NO3S/c1-18-5-4-12(15)14-7-10-3-2-9(13(16)17)6-11(10)8-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKSCPRIIGEPTSIM-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999862
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-(5-aminohexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999365
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(6-amino-4-methylhexanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999431
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(2-cyclopentylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997300
2-[3-(1,5-dimethylpyrazol-4-yl)propanoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 154844250
2-(2-pyridin-4-ylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997240
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 113363484) is 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is CSCCC(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is KSCPRIIGEPTSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-18-5-4-12(15)14-7-10-3-2-9(13(16)17)6-11(10)8-14/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 113363484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).