4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C20H18N2O2S2 — CID 118678245

IUPAC4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3sccc3c1)N2
InChIInChI=1S/C20H18N2O2S2/c21-26(23,24)14-5-6-18-17(11-14)15-2-1-3-16(15)20(22-18)13-4-7-19-12(10-13)8-9-25-19/h1-2,4-11,15-16,20,22H,3H2,(H2,21,23,24)
InChIKeySCOBMRWATRFSGP-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.38
Rot. Bonds2

About 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 118678245) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID118678245
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3sccc3c1)N2
InChIInChI=1S/C20H18N2O2S2/c21-26(23,24)14-5-6-18-17(11-14)15-2-1-3-16(15)20(22-18)13-4-7-19-12(10-13)8-9-25-19/h1-2,4-11,15-16,20,22H,3H2,(H2,21,23,24)
InChIKeySCOBMRWATRFSGP-UHFFFAOYSA-N
XLogP4.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
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'}

Analyze 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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Related Compounds

4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-(1-benzothiophen-7-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678330
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678248
(3aR,4S,9bS)-4-(4-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683015
(3aR,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6555469
(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683082
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 7472120

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 118678245) is 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc3sccc3c1)N2.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is SCOBMRWATRFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c21-26(23,24)14-5-6-18-17(11-14)15-2-1-3-16(15)20(22-18)13-4-7-19-12(10-13)8-9-25-19/h1-2,4-11,15-16,20,22H,3H2,(H2,21,23,24).
What are the key properties of 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 382.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 118678245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).