1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

C18H15ClFNS — CID 71115967

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(F)ccc2C1c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClFNS/c1-21-9-8-11-10-12(20)6-7-13(11)17(21)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17H,8-9H2,1H3
InChIKeyQQEUIEJADLARJX-UHFFFAOYSA-N
MW331.84 g/mol
LogP5.27
Rot. Bonds1

About 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline

1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 71115967) has the molecular formula C18H15ClFNS and a molecular weight of 331.84 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID71115967
Molecular FormulaC18H15ClFNS
Molecular Weight331.84 g/mol
Exact Mass331.06
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cc(F)ccc2C1c1sc2ccccc2c1Cl
InChIInChI=1S/C18H15ClFNS/c1-21-9-8-11-10-12(20)6-7-13(11)17(21)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17H,8-9H2,1H3
InChIKeyQQEUIEJADLARJX-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.84
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 71115967) is 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cc(F)ccc2C1c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is QQEUIEJADLARJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNS/c1-21-9-8-11-10-12(20)6-7-13(11)17(21)18-16(19)14-4-2-3-5-15(14)22-18/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline?
1-(3-chloro-1-benzothiophen-2-yl)-6-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 331.84 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 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-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 71115967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).