3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline

C19H15NO2S — CID 91577911

IUPAC3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline
SMILESCOc1cc2cc(-c3cnc4ccccc4c3)sc2cc1OC
InChIInChI=1S/C19H15NO2S/c1-21-16-8-13-9-18(23-19(13)10-17(16)22-2)14-7-12-5-3-4-6-15(12)20-11-14/h3-11H,1-2H3
InChIKeyBKKWQFCNCGRVIQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP5.13
Rot. Bonds3

About 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline

3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline (PubChem CID 91577911) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline
PubChem CID91577911
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline
SMILESCOc1cc2cc(-c3cnc4ccccc4c3)sc2cc1OC
InChIInChI=1S/C19H15NO2S/c1-21-16-8-13-9-18(23-19(13)10-17(16)22-2)14-7-12-5-3-4-6-15(12)20-11-14/h3-11H,1-2H3
InChIKeyBKKWQFCNCGRVIQ-UHFFFAOYSA-N
XLogP5.13
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline?
The IUPAC name of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline (CID 91577911) is 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline.
What is the SMILES notation for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline?
The canonical SMILES for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline is COc1cc2cc(-c3cnc4ccccc4c3)sc2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline?
The InChIKey is BKKWQFCNCGRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-21-16-8-13-9-18(23-19(13)10-17(16)22-2)14-7-12-5-3-4-6-15(12)20-11-14/h3-11H,1-2H3.
What are the key properties of 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline?
3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline has a molecular weight of 321.40 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1-benzothiophen-2-yl)quinoline is sourced from PubChem (CID 91577911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).