[1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C75H62N14O2S5 — CID 158641020

About [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

[1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158641020) has the molecular formula C75H62N14O2S5 and a molecular weight of 1351.75 g/mol. Its IUPAC name is [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 158641020
• Molecular Formula: C75H62N14O2S5
• Molecular Weight: 1351.75 g/mol
• Exact Mass: 1350.38
• IUPAC Name: [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C.C.C.C.C.c1cc2c(cn1)oc1cncnc12.c1ccc2c(c1)sc1ncccc12.c1cnc2c(c1)oc1cnccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2sc3ccncc3c2c1
• InChI: InChI=1S/C11H7NS.C10H6N2O.4C10H6N2S.C9H5N3O.5CH4/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;1-2-8-10(12-4-1)7-3-5-11-6-9(7)13-8;3*1-3-7-9-8(4-2-5-11-9)13-10(7)12-6-1;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;;;;;/h1-7H;5*1-6H;1-5H;5*1H4
• InChIKey: IAJPVGKAQNUCJQ-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 206.74 Ų
• H-Bond Acceptors: 21
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.75
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158641020) is [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C.C.C.C.C.c1cc2c(cn1)oc1cncnc12.c1ccc2c(c1)sc1ncccc12.c1cnc2c(c1)oc1cnccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2c(c1)sc1ncccc12.c1cnc2sc3ccncc3c2c1.

What is the InChIKey of [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is IAJPVGKAQNUCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS.C10H6N2O.4C10H6N2S.C9H5N3O.5CH4/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10;1-2-8-10(12-4-1)7-3-5-11-6-9(7)13-8;3*1-3-7-9-8(4-2-5-11-9)13-10(7)12-6-1;1-2-7-8-6-11-5-3-9(8)13-10(7)12-4-1;1-2-10-3-7-6(1)9-8(13-7)4-11-5-12-9;;;;;/h1-7H;5*1-6H;1-5H;5*1H4.

What are the key properties of [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

[1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1351.75 g/mol, XLogP of 22.16, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [1]benzothiolo[2,3-b]pyridine;methane;8-oxa-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;tris(8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158641020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).