2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

C14H18N2O3S — CID 103999862

IUPAC2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H18N2O3S/c1-15(5-6-20-2)14(19)16-8-11-4-3-10(13(17)18)7-12(11)9-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyCMOLYKDBOMOHFD-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.12
Rot. Bonds4

About 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999862) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999862
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCSCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H18N2O3S/c1-15(5-6-20-2)14(19)16-8-11-4-3-10(13(17)18)7-12(11)9-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyCMOLYKDBOMOHFD-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
4-[methyl(2-methylsulfanylethyl)carbamoyl]benzoic acid
CID 112555217
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434
2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999848
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
2-[(2-amino-2-oxoethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999653
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999862) is 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is CSCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is CMOLYKDBOMOHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-15(5-6-20-2)14(19)16-8-11-4-3-10(13(17)18)7-12(11)9-16/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).