6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline

C19H15NS — CID 138480334

IUPAC6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline
SMILESCc1nccc2cc(Cc3cc4ccccc4s3)ccc12
InChIInChI=1S/C19H15NS/c1-13-18-7-6-14(10-15(18)8-9-20-13)11-17-12-16-4-2-3-5-19(16)21-17/h2-10,12H,11H2,1H3
InChIKeyIKLWUCOYSDTLRA-UHFFFAOYSA-N
MW289.40 g/mol
LogP5.35
Rot. Bonds2

About 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline

6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline (PubChem CID 138480334) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline.

Molecular Properties

Compound Name6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline
PubChem CID138480334
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline
SMILESCc1nccc2cc(Cc3cc4ccccc4s3)ccc12
InChIInChI=1S/C19H15NS/c1-13-18-7-6-14(10-15(18)8-9-20-13)11-17-12-16-4-2-3-5-19(16)21-17/h2-10,12H,11H2,1H3
InChIKeyIKLWUCOYSDTLRA-UHFFFAOYSA-N
XLogP5.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline?
The IUPAC name of 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline (CID 138480334) is 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline.
What is the SMILES notation for 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline?
The canonical SMILES for 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline is Cc1nccc2cc(Cc3cc4ccccc4s3)ccc12.
What is the InChIKey of 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline?
The InChIKey is IKLWUCOYSDTLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c1-13-18-7-6-14(10-15(18)8-9-20-13)11-17-12-16-4-2-3-5-19(16)21-17/h2-10,12H,11H2,1H3.
What are the key properties of 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline?
6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline has a molecular weight of 289.40 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-2-ylmethyl)-1-methylisoquinoline is sourced from PubChem (CID 138480334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).