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

C18H16ClNS — CID 71115994

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNS/c1-11-6-7-13-12(10-11)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)21-18/h2-7,10,17,20H,8-9H2,1H3
InChIKeyFNOMRHFMHGUMRV-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.10
Rot. Bonds1

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

1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71115994) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID71115994
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl
InChIInChI=1S/C18H16ClNS/c1-11-6-7-13-12(10-11)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)21-18/h2-7,10,17,20H,8-9H2,1H3
InChIKeyFNOMRHFMHGUMRV-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.10
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-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline (CID 71115994) is 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline is Cc1ccc2c(c1)CCNC2c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FNOMRHFMHGUMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-11-6-7-13-12(10-11)8-9-20-17(13)18-16(19)14-4-2-3-5-15(14)21-18/h2-7,10,17,20H,8-9H2,1H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 313.85 g/mol, XLogP of 5.10, 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-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71115994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).