1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C117H126N12S8+8 — CID 158383921

About 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 158383921) has the molecular formula C117H126N12S8+8 and a molecular weight of 1956.91 g/mol. Its IUPAC name is 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 158383921
• Molecular Formula: C117H126N12S8+8
• Molecular Weight: 1956.91 g/mol
• Exact Mass: 1954.80
• IUPAC Name: 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: CCc1c2sc3c(C)c(C)ccc3c2cc[n+]1C.CCc1c2sc3c(C)cccc3c2nc[n+]1C.CCc1c2sc3cc(C)ccc3c2cc[n+]1C.CCc1c2sc3cc(C)ccc3c2nc[n+]1C.CCc1c2sc3ccc(C)cc3c2cc[n+]1C.CCc1c2sc3ccc(C)cc3c2nc[n+]1C.CCc1c2sc3cccc(C)c3c2cc[n+]1C.CCc1c2sc3cccc(C)c3c2nc[n+]1C
• InChI: InChI=1S/C16H18NS.3C15H16NS.4C14H15N2S/c1-5-14-16-13(8-9-17(14)4)12-7-6-10(2)11(3)15(12)18-16;1-4-13-15-11(7-8-16(13)3)12-9-10(2)5-6-14(12)17-15;1-4-13-15-12(7-8-16(13)3)11-6-5-10(2)9-14(11)17-15;1-4-12-15-11(8-9-16(12)3)14-10(2)6-5-7-13(14)17-15;1-4-11-14-13(15-8-16(11)3)10-7-9(2)5-6-12(10)17-14;1-4-11-14-13(15-8-16(11)3)10-6-5-9(2)7-12(10)17-14;1-4-11-14-12(15-8-16(11)3)10-7-5-6-9(2)13(10)17-14;1-4-10-14-13(15-8-16(10)3)12-9(2)6-5-7-11(12)17-14/h6-9H,5H2,1-4H3;3*5-9H,4H2,1-3H3;4*5-8H,4H2,1-3H3/q8*+1
• InChIKey: CTKGRNJFGAIAAY-UHFFFAOYSA-N
• XLogP: 27.89
• TPSA: 82.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.91
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 158383921) is 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is CCc1c2sc3c(C)c(C)ccc3c2cc[n+]1C.CCc1c2sc3c(C)cccc3c2nc[n+]1C.CCc1c2sc3cc(C)ccc3c2cc[n+]1C.CCc1c2sc3cc(C)ccc3c2nc[n+]1C.CCc1c2sc3ccc(C)cc3c2cc[n+]1C.CCc1c2sc3ccc(C)cc3c2nc[n+]1C.CCc1c2sc3cccc(C)c3c2cc[n+]1C.CCc1c2sc3cccc(C)c3c2nc[n+]1C.

What is the InChIKey of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is CTKGRNJFGAIAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NS.3C15H16NS.4C14H15N2S/c1-5-14-16-13(8-9-17(14)4)12-7-6-10(2)11(3)15(12)18-16;1-4-13-15-11(7-8-16(13)3)12-9-10(2)5-6-14(12)17-15;1-4-13-15-12(7-8-16(13)3)11-6-5-10(2)9-14(11)17-15;1-4-12-15-11(8-9-16(12)3)14-10(2)6-5-7-13(14)17-15;1-4-11-14-13(15-8-16(11)3)10-7-9(2)5-6-12(10)17-14;1-4-11-14-13(15-8-16(11)3)10-6-5-9(2)7-12(10)17-14;1-4-11-14-12(15-8-16(11)3)10-7-5-6-9(2)13(10)17-14;1-4-10-14-13(15-8-16(10)3)12-9(2)6-5-7-11(12)17-14/h6-9H,5H2,1-4H3;3*5-9H,4H2,1-3H3;4*5-8H,4H2,1-3H3/q8*+1.

What are the key properties of 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 1956.91 g/mol, XLogP of 27.89, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2,5-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,6-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;1-ethyl-2,7-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium;4-ethyl-3,6-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,7-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,8-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;4-ethyl-3,9-dimethyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium;1-ethyl-2,7,8-trimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 158383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).