1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline

C20H18ClNO3S — CID 71115997

IUPAC1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1ccc2sc(C3=NCCc4cc(OC)c(OC)cc43)c(Cl)c2c1
InChIInChI=1S/C20H18ClNO3S/c1-23-12-4-5-17-14(9-12)18(21)20(26-17)19-13-10-16(25-3)15(24-2)8-11(13)6-7-22-19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXVYNNXKADVGZOJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.97
Rot. Bonds4

About 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline

1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline (PubChem CID 71115997) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline
PubChem CID71115997
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline
SMILESCOc1ccc2sc(C3=NCCc4cc(OC)c(OC)cc43)c(Cl)c2c1
InChIInChI=1S/C20H18ClNO3S/c1-23-12-4-5-17-14(9-12)18(21)20(26-17)19-13-10-16(25-3)15(24-2)8-11(13)6-7-22-19/h4-5,8-10H,6-7H2,1-3H3
InChIKeyXVYNNXKADVGZOJ-UHFFFAOYSA-N
XLogP4.97
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline (CID 71115997) is 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline is COc1ccc2sc(C3=NCCc4cc(OC)c(OC)cc43)c(Cl)c2c1.
What is the InChIKey of 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
The InChIKey is XVYNNXKADVGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-23-12-4-5-17-14(9-12)18(21)20(26-17)19-13-10-16(25-3)15(24-2)8-11(13)6-7-22-19/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline?
1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline has a molecular weight of 387.89 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methoxy-1-benzothiophen-2-yl)-6,7-dimethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 71115997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).