7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

C118H138F3N10S5+5 — CID 159472043

About 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium

7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (PubChem CID 159472043) has the molecular formula C118H138F3N10S5+5 and a molecular weight of 1913.80 g/mol. Its IUPAC name is 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• PubChem CID: 159472043
• Molecular Formula: C118H138F3N10S5+5
• Molecular Weight: 1913.80 g/mol
• Exact Mass: 1911.96
• IUPAC Name: 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium
• SMILES: Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C4CCCC4)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(CC(C)(C)C(F)(F)F)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4c(C(C)C)cccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4cc(C(C)C)ccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4ccccc4c3nc[n+]2C)c1
• InChI: InChI=1S/C26H34F3N2S.C26H35N2S.2C23H25N2S.C20H19N2S/c1-15-10-16(2)17(3)18(11-15)22-23-21(30-14-31(22)9)19(12-25(7,8)26(27,28)29)20(32-23)13-24(4,5)6;1-16-12-17(2)18(3)20(13-16)24-25-23(27-15-28(24)7)22(19-10-8-9-11-19)21(29-25)14-26(4,5)6;1-13(2)17-7-8-18-20(11-17)26-23-21(18)24-12-25(6)22(23)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-18-20-23(26-22(17)18)21(25(6)12-24-20)19-11-14(3)10-15(4)16(19)5;1-12-9-13(2)14(3)16(10-12)19-20-18(21-11-22(19)4)15-7-5-6-8-17(15)23-20/h10-11,14H,12-13H2,1-9H3;12-13,15,19H,8-11,14H2,1-7H3;2*7-13H,1-6H3;5-11H,1-4H3/q5*+1
• InChIKey: NRWGNCQPTDIFSG-UHFFFAOYSA-N
• XLogP: 31.24
• 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	1913.80
LogP ≤ 5	31.24
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 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The IUPAC name of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium (CID 159472043) is 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The canonical SMILES for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(C4CCCC4)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc(CC(C)(C)C)c(CC(C)(C)C(F)(F)F)c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4c(C(C)C)cccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4cc(C(C)C)ccc4c3nc[n+]2C)c1.Cc1cc(C)c(C)c(-c2c3sc4ccccc4c3nc[n+]2C)c1.

What is the InChIKey of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

The InChIKey is NRWGNCQPTDIFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N2S.C26H35N2S.2C23H25N2S.C20H19N2S/c1-15-10-16(2)17(3)18(11-15)22-23-21(30-14-31(22)9)19(12-25(7,8)26(27,28)29)20(32-23)13-24(4,5)6;1-16-12-17(2)18(3)20(13-16)24-25-23(27-15-28(24)7)22(19-10-8-9-11-19)21(29-25)14-26(4,5)6;1-13(2)17-7-8-18-20(11-17)26-23-21(18)24-12-25(6)22(23)19-10-14(3)9-15(4)16(19)5;1-13(2)17-8-7-9-18-20-23(26-22(17)18)21(25(6)12-24-20)19-11-14(3)10-15(4)16(19)5;1-12-9-13(2)14(3)16(10-12)19-20-18(21-11-22(19)4)15-7-5-6-8-17(15)23-20/h10-11,14H,12-13H2,1-9H3;12-13,15,19H,8-11,14H2,1-7H3;2*7-13H,1-6H3;5-11H,1-4H3/q5*+1.

What are the key properties of 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium?

7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium has a molecular weight of 1913.80 g/mol, XLogP of 31.24, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-6-(2,2-dimethylpropyl)-3-methyl-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;6-(2,2-dimethylpropyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(2,3,5-trimethylphenyl)thieno[3,2-d]pyrimidin-3-ium;3-methyl-6-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-7-propan-2-yl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium;3-methyl-4-(2,3,5-trimethylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 159472043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).