3-methyl-[1]benzothiolo[3,2-c]isoquinoline

C16H11NS — CID 129134452

IUPAC3-methyl-[1]benzothiolo[3,2-c]isoquinoline
SMILESCc1ccc2c(cnc3c4ccccc4sc23)c1
InChIInChI=1S/C16H11NS/c1-10-6-7-12-11(8-10)9-17-15-13-4-2-3-5-14(13)18-16(12)15/h2-9H,1H3
InChIKeyMAEKETGWJGZVCD-UHFFFAOYSA-N
MW249.34 g/mol
LogP4.91
Rot. Bonds

About 3-methyl-[1]benzothiolo[3,2-c]isoquinoline

3-methyl-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 129134452) has the molecular formula C16H11NS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-methyl-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name3-methyl-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID129134452
Molecular FormulaC16H11NS
Molecular Weight249.34 g/mol
Exact Mass249.06
IUPAC Name3-methyl-[1]benzothiolo[3,2-c]isoquinoline
SMILESCc1ccc2c(cnc3c4ccccc4sc23)c1
InChIInChI=1S/C16H11NS/c1-10-6-7-12-11(8-10)9-17-15-13-4-2-3-5-14(13)18-16(12)15/h2-9H,1H3
InChIKeyMAEKETGWJGZVCD-UHFFFAOYSA-N
XLogP4.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 3-methyl-[1]benzothiolo[3,2-c]isoquinoline (CID 129134452) is 3-methyl-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 3-methyl-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 3-methyl-[1]benzothiolo[3,2-c]isoquinoline is Cc1ccc2c(cnc3c4ccccc4sc23)c1.
What is the InChIKey of 3-methyl-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is MAEKETGWJGZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NS/c1-10-6-7-12-11(8-10)9-17-15-13-4-2-3-5-14(13)18-16(12)15/h2-9H,1H3.
What are the key properties of 3-methyl-[1]benzothiolo[3,2-c]isoquinoline?
3-methyl-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 249.34 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 129134452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).