8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C27H27N9S2 — CID 90047285

About 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 90047285) has the molecular formula C27H27N9S2 and a molecular weight of 541.71 g/mol. Its IUPAC name is 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 90047285
• Molecular Formula: C27H27N9S2
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.18
• IUPAC Name: 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: CCCc1nc(C)c2c(C)nc3scnc3n12.Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12
• InChI: InChI=1S/C15H13N5S.C12H14N4S/c1-8-11(5-4-6-16-8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-4-5-9-14-7(2)10-8(3)15-12-11(16(9)10)13-6-17-12/h4-7H,1-3H3;6H,4-5H2,1-3H3
• InChIKey: AMDQVQOCRKEMCB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 99.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 90047285) is 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCCc1nc(C)c2c(C)nc3scnc3n12.Cc1ncccc1-c1nc(C)c2c(C)nc3scnc3n12.

What is the InChIKey of 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is AMDQVQOCRKEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S.C12H14N4S/c1-8-11(5-4-6-16-8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-4-5-9-14-7(2)10-8(3)15-12-11(16(9)10)13-6-17-12/h4-7H,1-3H3;6H,4-5H2,1-3H3.

What are the key properties of 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 541.71 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10-dimethyl-12-(2-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-propyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 90047285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).