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

C18H15ClFNS — CID 71116005

IUPAC1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc2sc(C3NCCc4c(F)cccc43)c(Cl)c12
InChIInChI=1S/C18H15ClFNS/c1-10-4-2-7-14-15(10)16(19)18(22-14)17-12-5-3-6-13(20)11(12)8-9-21-17/h2-7,17,21H,8-9H2,1H3
InChIKeyFFRWIMLRKNXBQV-UHFFFAOYSA-N
MW331.84 g/mol
LogP5.24
Rot. Bonds1

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

1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 71116005) has the molecular formula C18H15ClFNS and a molecular weight of 331.84 g/mol. Its IUPAC name is 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID71116005
Molecular FormulaC18H15ClFNS
Molecular Weight331.84 g/mol
Exact Mass331.06
IUPAC Name1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCc1cccc2sc(C3NCCc4c(F)cccc43)c(Cl)c12
InChIInChI=1S/C18H15ClFNS/c1-10-4-2-7-14-15(10)16(19)18(22-14)17-12-5-3-6-13(20)11(12)8-9-21-17/h2-7,17,21H,8-9H2,1H3
InChIKeyFFRWIMLRKNXBQV-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline 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-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 71116005) is 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline is Cc1cccc2sc(C3NCCc4c(F)cccc43)c(Cl)c12.
What is the InChIKey of 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FFRWIMLRKNXBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNS/c1-10-4-2-7-14-15(10)16(19)18(22-14)17-12-5-3-6-13(20)11(12)8-9-21-17/h2-7,17,21H,8-9H2,1H3.
What are the key properties of 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline?
1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 331.84 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methyl-1-benzothiophen-2-yl)-5-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 71116005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).