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

C17H13ClFNS — CID 71115956

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClFNS/c18-15-13-3-1-2-4-14(13)21-17(15)16-12-6-5-11(19)9-10(12)7-8-20-16/h1-6,9,16,20H,7-8H2
InChIKeySCQDMGYRGILZOH-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.93
Rot. Bonds1

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

1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71115956) has the molecular formula C17H13ClFNS and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID71115956
Molecular FormulaC17H13ClFNS
Molecular Weight317.82 g/mol
Exact Mass317.04
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13ClFNS/c18-15-13-3-1-2-4-14(13)21-17(15)16-12-6-5-11(19)9-10(12)7-8-20-16/h1-6,9,16,20H,7-8H2
InChIKeySCQDMGYRGILZOH-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 71115956) is 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline is Fc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SCQDMGYRGILZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNS/c18-15-13-3-1-2-4-14(13)21-17(15)16-12-6-5-11(19)9-10(12)7-8-20-16/h1-6,9,16,20H,7-8H2.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 317.82 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71115956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).