3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline

C21H22N2OS — CID 70314839

IUPAC3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline
SMILESCCc1ccc2ncc(S(=O)c3ccccc3)c(N3CCCC3)c2c1
InChIInChI=1S/C21H22N2OS/c1-2-16-10-11-19-18(14-16)21(23-12-6-7-13-23)20(15-22-19)25(24)17-8-4-3-5-9-17/h3-5,8-11,14-15H,2,6-7,12-13H2,1H3
InChIKeyPGNXUJBXCNRBCS-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.56
Rot. Bonds4

About 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline

3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline (PubChem CID 70314839) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline.

Molecular Properties

Compound Name3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline
PubChem CID70314839
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline
SMILESCCc1ccc2ncc(S(=O)c3ccccc3)c(N3CCCC3)c2c1
InChIInChI=1S/C21H22N2OS/c1-2-16-10-11-19-18(14-16)21(23-12-6-7-13-23)20(15-22-19)25(24)17-8-4-3-5-9-17/h3-5,8-11,14-15H,2,6-7,12-13H2,1H3
InChIKeyPGNXUJBXCNRBCS-UHFFFAOYSA-N
XLogP4.56
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline 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 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline?
The IUPAC name of 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline (CID 70314839) is 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline.
What is the SMILES notation for 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline?
The canonical SMILES for 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline is CCc1ccc2ncc(S(=O)c3ccccc3)c(N3CCCC3)c2c1.
What is the InChIKey of 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline?
The InChIKey is PGNXUJBXCNRBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-2-16-10-11-19-18(14-16)21(23-12-6-7-13-23)20(15-22-19)25(24)17-8-4-3-5-9-17/h3-5,8-11,14-15H,2,6-7,12-13H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline?
3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline has a molecular weight of 350.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-6-ethyl-4-pyrrolidin-1-ylquinoline is sourced from PubChem (CID 70314839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).