4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C22H26N2O3S2 — CID 17237494

IUPAC4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccsc1C1Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2C2C=CCC21
InChIInChI=1S/C22H26N2O3S2/c1-14-9-11-28-22(14)21-18-6-2-5-17(18)19-12-16(7-8-20(19)24-21)29(25,26)23-13-15-4-3-10-27-15/h2,5,7-9,11-12,15,17-18,21,23-24H,3-4,6,10,13H2,1H3
InChIKeyTVZJABPZMJNSFD-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.34
Rot. Bonds5

About 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237494) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237494
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1ccsc1C1Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2C2C=CCC21
InChIInChI=1S/C22H26N2O3S2/c1-14-9-11-28-22(14)21-18-6-2-5-17(18)19-12-16(7-8-20(19)24-21)29(25,26)23-13-15-4-3-10-27-15/h2,5,7-9,11-12,15,17-18,21,23-24H,3-4,6,10,13H2,1H3
InChIKeyTVZJABPZMJNSFD-UHFFFAOYSA-N
XLogP4.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239445
N-methyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237424
N,N-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237518
4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241674
4-(4-fluorophenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243832
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 21215710
N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242056
4-(4-propan-2-ylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239094
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
N-benzyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243825
4-(4-fluorophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243828
(3aR,4S,9bS)-N-(4-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538306

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237494) is 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccsc1C1Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2C2C=CCC21.
What is the InChIKey of 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is TVZJABPZMJNSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-14-9-11-28-22(14)21-18-6-2-5-17(18)19-12-16(7-8-20(19)24-21)29(25,26)23-13-15-4-3-10-27-15/h2,5,7-9,11-12,15,17-18,21,23-24H,3-4,6,10,13H2,1H3.
What are the key properties of 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 430.60 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).