1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid

C17H23NO2S — CID 79645241

IUPAC1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2CCC(NC3CC3)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-11-3-6-15(12(2)9-11)21-14-7-8-17(10-14,16(19)20)18-13-4-5-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyUPFFWHMYWLGAPV-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.52
Rot. Bonds5

About 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid

1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 79645241) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID79645241
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2CCC(NC3CC3)(C(=O)O)C2)c(C)c1
InChIInChI=1S/C17H23NO2S/c1-11-3-6-15(12(2)9-11)21-14-7-8-17(10-14,16(19)20)18-13-4-5-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,19,20)
InChIKeyUPFFWHMYWLGAPV-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 79645241) is 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid is Cc1ccc(SC2CCC(NC3CC3)(C(=O)O)C2)c(C)c1.
What is the InChIKey of 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is UPFFWHMYWLGAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-11-3-6-15(12(2)9-11)21-14-7-8-17(10-14,16(19)20)18-13-4-5-13/h3,6,9,13-14,18H,4-5,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid?
1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 305.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79645241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).