8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C18H19N3O2S — CID 711930

IUPAC8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2
InChIInChI=1S/C18H19N3O2S/c1-18(2)10-11-8-13(22-3)14(23-4)9-12(11)16-19-20-17(21(16)18)15-6-5-7-24-15/h5-9H,10H2,1-4H3
InChIKeyIONTWORZCRVBQQ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.98
Rot. Bonds3

About 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 711930) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID711930
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2
InChIInChI=1S/C18H19N3O2S/c1-18(2)10-11-8-13(22-3)14(23-4)9-12(11)16-19-20-17(21(16)18)15-6-5-7-24-15/h5-9H,10H2,1-4H3
InChIKeyIONTWORZCRVBQQ-UHFFFAOYSA-N
XLogP3.98
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 711930) is 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is IONTWORZCRVBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(2)10-11-8-13(22-3)14(23-4)9-12(11)16-19-20-17(21(16)18)15-6-5-7-24-15/h5-9H,10H2,1-4H3.
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 341.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-3-thiophen-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 711930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).