6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C115H117F6N10S5+5 — CID 158111841

About 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium

6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 158111841) has the molecular formula C115H117F6N10S5+5 and a molecular weight of 1913.59 g/mol. Its IUPAC name is 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• PubChem CID: 158111841
• Molecular Formula: C115H117F6N10S5+5
• Molecular Weight: 1913.59 g/mol
• Exact Mass: 1911.79
• IUPAC Name: 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• SMILES: Cc1ccc(CC(C)(C)C(F)(F)F)cc1-c1c2sc3ccccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C4CCCC4)cccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cc(CC(C)(C)C)ccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3ccc(CC(C)(C)C)cc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cccc(CC(C)(C)C(F)(F)F)c3c2nc[n+]1C
• InChI: InChI=1S/2C23H22F3N2S.C23H23N2S.2C23H25N2S/c1-14-8-5-6-10-16(14)20-21-19(27-13-28(20)4)18-15(9-7-11-17(18)29-21)12-22(2,3)23(24,25)26;1-14-9-10-15(12-22(2,3)23(24,25)26)11-17(14)20-21-19(27-13-28(20)4)16-7-5-6-8-18(16)29-21;1-15-8-3-6-11-17(15)21-23-20(24-14-25(21)2)19-13-7-12-18(22(19)26-23)16-9-4-5-10-16;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-12-16(13-23(2,3)4)10-11-19(18)26-22;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-11-10-16(12-19(18)26-22)13-23(2,3)4/h2*5-11,13H,12H2,1-4H3;3,6-8,11-14,16H,4-5,9-10H2,1-2H3;2*6-12,14H,13H2,1-5H3/q5*+1
• InChIKey: WVSYLGNMZVWBHY-UHFFFAOYSA-N
• XLogP: 30.34
• TPSA: 83.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1913.59
LogP ≤ 5	30.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The IUPAC name of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 158111841) is 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1ccc(CC(C)(C)C(F)(F)F)cc1-c1c2sc3ccccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3c(C4CCCC4)cccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cc(CC(C)(C)C)ccc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3ccc(CC(C)(C)C)cc3c2nc[n+]1C.Cc1ccccc1-c1c2sc3cccc(CC(C)(C)C(F)(F)F)c3c2nc[n+]1C.

What is the InChIKey of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The InChIKey is WVSYLGNMZVWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22F3N2S.C23H23N2S.2C23H25N2S/c1-14-8-5-6-10-16(14)20-21-19(27-13-28(20)4)18-15(9-7-11-17(18)29-21)12-22(2,3)23(24,25)26;1-14-9-10-15(12-22(2,3)23(24,25)26)11-17(14)20-21-19(27-13-28(20)4)16-7-5-6-8-18(16)29-21;1-15-8-3-6-11-17(15)21-23-20(24-14-25(21)2)19-13-7-12-18(22(19)26-23)16-9-4-5-10-16;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-12-16(13-23(2,3)4)10-11-19(18)26-22;1-15-8-6-7-9-17(15)21-22-20(24-14-25(21)5)18-11-10-16(12-19(18)26-22)13-23(2,3)4/h2*5-11,13H,12H2,1-4H3;3,6-8,11-14,16H,4-5,9-10H2,1-2H3;2*6-12,14H,13H2,1-5H3/q5*+1.

What are the key properties of 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 1913.59 g/mol, XLogP of 30.34, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;7-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;8-(2,2-dimethylpropyl)-3-methyl-4-(2-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2-methylphenyl)-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-[2-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 158111841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).