8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H22N2O2S2 — CID 17243498

IUPAC8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cccs1)N2)N1CCCC1
InChIInChI=1S/C20H22N2O2S2/c23-26(24,22-10-1-2-11-22)14-8-9-18-17(13-14)15-5-3-6-16(15)20(21-18)19-7-4-12-25-19/h3-5,7-9,12-13,15-16,20-21H,1-2,6,10-11H2
InChIKeyUFVFIIWDMLFDCW-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.36
Rot. Bonds3

About 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17243498) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17243498
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cccs1)N2)N1CCCC1
InChIInChI=1S/C20H22N2O2S2/c23-26(24,22-10-1-2-11-22)14-8-9-18-17(13-14)15-5-3-6-16(15)20(21-18)19-7-4-12-25-19/h3-5,7-9,12-13,15-16,20-21H,1-2,6,10-11H2
InChIKeyUFVFIIWDMLFDCW-UHFFFAOYSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856
4-[8-(azepan-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzene-1,3-diol
CID 17236746
4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511
8-(azepan-1-ylsulfonyl)-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242523
4-(3-nitrophenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240311
8-methyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243490
4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-ol
CID 17243449
8-(4-methylpiperazin-1-yl)sulfonyl-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237928
8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
4-(4-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239376

Frequently Asked Questions

What is the IUPAC name of 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17243498) is 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=S(=O)(c1ccc2c(c1)C1C=CCC1C(c1cccs1)N2)N1CCCC1.
What is the InChIKey of 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is UFVFIIWDMLFDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-26(24,22-10-1-2-11-22)14-8-9-18-17(13-14)15-5-3-6-16(15)20(21-18)19-7-4-12-25-19/h3-5,7-9,12-13,15-16,20-21H,1-2,6,10-11H2.
What are the key properties of 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 386.54 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyrrolidin-1-ylsulfonyl-4-thiophen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17243498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).