4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline

C20H17NO2S — CID 74539932

IUPAC4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4sccc4c3)c2cc1OC
InChIInChI=1S/C20H17NO2S/c1-22-18-9-16-12-21-11-15(17(16)10-19(18)23-2)8-13-3-4-20-14(7-13)5-6-24-20/h3-7,9-12H,8H2,1-2H3
InChIKeyAJVMZTMITRAFNA-UHFFFAOYSA-N
MW335.43 g/mol
LogP5.06
Rot. Bonds4

About 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline

4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline (PubChem CID 74539932) has the molecular formula C20H17NO2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline
PubChem CID74539932
Molecular FormulaC20H17NO2S
Molecular Weight335.43 g/mol
Exact Mass335.10
IUPAC Name4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3ccc4sccc4c3)c2cc1OC
InChIInChI=1S/C20H17NO2S/c1-22-18-9-16-12-21-11-15(17(16)10-19(18)23-2)8-13-3-4-20-14(7-13)5-6-24-20/h3-7,9-12H,8H2,1-2H3
InChIKeyAJVMZTMITRAFNA-UHFFFAOYSA-N
XLogP5.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline (CID 74539932) is 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline is COc1cc2cncc(Cc3ccc4sccc4c3)c2cc1OC.
What is the InChIKey of 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline?
The InChIKey is AJVMZTMITRAFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2S/c1-22-18-9-16-12-21-11-15(17(16)10-19(18)23-2)8-13-3-4-20-14(7-13)5-6-24-20/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline?
4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline has a molecular weight of 335.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-ylmethyl)-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 74539932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).