2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H19NO3S — CID 102890424

IUPAC2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-21-12-7-5-10(6-8-12)15(18)17-9-11-3-2-4-13(11)14(17)16(19)20/h5-8,11,13-14H,2-4,9H2,1H3,(H,19,20)
InChIKeyHPKNVFDXBPIHKY-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.73
Rot. Bonds3

About 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102890424) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102890424
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCSc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C16H19NO3S/c1-21-12-7-5-10(6-8-12)15(18)17-9-11-3-2-4-13(11)14(17)16(19)20/h5-8,11,13-14H,2-4,9H2,1H3,(H,19,20)
InChIKeyHPKNVFDXBPIHKY-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-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 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102890424) is 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CSc1ccc(C(=O)N2CC3CCCC3C2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is HPKNVFDXBPIHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-21-12-7-5-10(6-8-12)15(18)17-9-11-3-2-4-13(11)14(17)16(19)20/h5-8,11,13-14H,2-4,9H2,1H3,(H,19,20).
What are the key properties of 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylbenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102890424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).