1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline

C19H14ClNO2S — CID 71115953

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(-c3sc4ccccc4c3Cl)c2cc1OC
InChIInChI=1S/C19H14ClNO2S/c1-22-14-9-11-7-8-21-18(13(11)10-15(14)23-2)19-17(20)12-5-3-4-6-16(12)24-19/h3-10H,1-2H3
InChIKeyOXISFGQCJJHEGB-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.79
Rot. Bonds3

About 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline

1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline (PubChem CID 71115953) has the molecular formula C19H14ClNO2S and a molecular weight of 355.85 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline
PubChem CID71115953
Molecular FormulaC19H14ClNO2S
Molecular Weight355.85 g/mol
Exact Mass355.04
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(-c3sc4ccccc4c3Cl)c2cc1OC
InChIInChI=1S/C19H14ClNO2S/c1-22-14-9-11-7-8-21-18(13(11)10-15(14)23-2)19-17(20)12-5-3-4-6-16(12)24-19/h3-10H,1-2H3
InChIKeyOXISFGQCJJHEGB-UHFFFAOYSA-N
XLogP5.79
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline (CID 71115953) is 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline is COc1cc2ccnc(-c3sc4ccccc4c3Cl)c2cc1OC.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline?
The InChIKey is OXISFGQCJJHEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S/c1-22-14-9-11-7-8-21-18(13(11)10-15(14)23-2)19-17(20)12-5-3-4-6-16(12)24-19/h3-10H,1-2H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline has a molecular weight of 355.85 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 71115953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).