1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline

C18H16ClNS — CID 141148456

IUPAC1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccc(Cl)cc2C1c1ccc2sccc2c1
InChIInChI=1S/C18H16ClNS/c1-20-8-6-12-2-4-15(19)11-16(12)18(20)14-3-5-17-13(10-14)7-9-21-17/h2-5,7,9-11,18H,6,8H2,1H3
InChIKeySTHSVXVXDZJPIR-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.13
Rot. Bonds1

About 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline

1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 141148456) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID141148456
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC Name1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccc(Cl)cc2C1c1ccc2sccc2c1
InChIInChI=1S/C18H16ClNS/c1-20-8-6-12-2-4-15(19)11-16(12)18(20)14-3-5-17-13(10-14)7-9-21-17/h2-5,7,9-11,18H,6,8H2,1H3
InChIKeySTHSVXVXDZJPIR-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 141148456) is 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2ccc(Cl)cc2C1c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is STHSVXVXDZJPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c1-20-8-6-12-2-4-15(19)11-16(12)18(20)14-3-5-17-13(10-14)7-9-21-17/h2-5,7,9-11,18H,6,8H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline?
1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.85 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 141148456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).