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

C17H13Cl2NS — CID 71115948

IUPAC5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cccc2c1CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13Cl2NS/c18-13-6-3-5-11-10(13)8-9-20-16(11)17-15(19)12-4-1-2-7-14(12)21-17/h1-7,16,20H,8-9H2
InChIKeyZBVMFGBAIFCAQZ-UHFFFAOYSA-N
MW334.27 g/mol
LogP5.44
Rot. Bonds1

About 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline

5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71115948) has the molecular formula C17H13Cl2NS and a molecular weight of 334.27 g/mol. Its IUPAC name is 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID71115948
Molecular FormulaC17H13Cl2NS
Molecular Weight334.27 g/mol
Exact Mass333.01
IUPAC Name5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cccc2c1CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C17H13Cl2NS/c18-13-6-3-5-11-10(13)8-9-20-16(11)17-15(19)12-4-1-2-7-14(12)21-17/h1-7,16,20H,8-9H2
InChIKeyZBVMFGBAIFCAQZ-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.27
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline (CID 71115948) is 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline is Clc1cccc2c1CCNC2c1sc2ccccc2c1Cl.
What is the InChIKey of 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZBVMFGBAIFCAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NS/c18-13-6-3-5-11-10(13)8-9-20-16(11)17-15(19)12-4-1-2-7-14(12)21-17/h1-7,16,20H,8-9H2.
What are the key properties of 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline?
5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 334.27 g/mol, XLogP of 5.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-chloro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71115948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).