2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

C24H21ClFNS — CID 43029641

IUPAC2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCC1CCc2c(sc3nc(-c4ccccc4F)cc(-c4ccccc4)c23)C1.Cl
InChIInChI=1S/C24H20FNS.ClH/c1-15-11-12-18-22(13-15)27-24-23(18)19(16-7-3-2-4-8-16)14-21(26-24)17-9-5-6-10-20(17)25;/h2-10,14-15H,11-13H2,1H3;1H
InChIKeyVYJKRNKVQZFPPH-UHFFFAOYSA-N
MW409.96 g/mol
LogP7.32
Rot. Bonds2

About 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (PubChem CID 43029641) has the molecular formula C24H21ClFNS and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
PubChem CID43029641
Molecular FormulaC24H21ClFNS
Molecular Weight409.96 g/mol
Exact Mass409.11
IUPAC Name2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCC1CCc2c(sc3nc(-c4ccccc4F)cc(-c4ccccc4)c23)C1.Cl
InChIInChI=1S/C24H20FNS.ClH/c1-15-11-12-18-22(13-15)27-24-23(18)19(16-7-3-2-4-8-16)14-21(26-24)17-9-5-6-10-20(17)25;/h2-10,14-15H,11-13H2,1H3;1H
InChIKeyVYJKRNKVQZFPPH-UHFFFAOYSA-N
XLogP7.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride with MolForge

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Related Compounds

2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 51429695
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394377
3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029675
4-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42909662
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
4-(furan-2-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 141284003
(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394406
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
2-[[(7R)-3-(2-fluorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2644721

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The IUPAC name of 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (CID 43029641) is 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.
What is the SMILES notation for 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The canonical SMILES for 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is CC1CCc2c(sc3nc(-c4ccccc4F)cc(-c4ccccc4)c23)C1.Cl.
What is the InChIKey of 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The InChIKey is VYJKRNKVQZFPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNS.ClH/c1-15-11-12-18-22(13-15)27-24-23(18)19(16-7-3-2-4-8-16)14-21(26-24)17-9-5-6-10-20(17)25;/h2-10,14-15H,11-13H2,1H3;1H.
What are the key properties of 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 43029641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).