1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

C18H16ClNOS — CID 71115910

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNOS/c1-21-12-6-7-13-11(10-12)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17,20H,8-9H2,1H3
InChIKeyWJZFWSWGBCXZHY-UHFFFAOYSA-N
MW329.85 g/mol
LogP4.80
Rot. Bonds2

About 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline

1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71115910) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID71115910
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNOS/c1-21-12-6-7-13-11(10-12)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17,20H,8-9H2,1H3
InChIKeyWJZFWSWGBCXZHY-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 71115910) is 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is COc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is WJZFWSWGBCXZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-21-12-6-7-13-11(10-12)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17,20H,8-9H2,1H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 329.85 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71115910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).