3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride

C26H26ClNS — CID 3053939

IUPAC3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride
SMILESCC1C(c2ccccc2)c2sc3ccccc3c2CN1CCc1ccccc1.Cl
InChIInChI=1S/C26H25NS.ClH/c1-19-25(21-12-6-3-7-13-21)26-23(22-14-8-9-15-24(22)28-26)18-27(19)17-16-20-10-4-2-5-11-20;/h2-15,19,25H,16-18H2,1H3;1H
InChIKeyGQUIQGCSDUNOOC-UHFFFAOYSA-N
MW420.02 g/mol
LogP6.90
Rot. Bonds4

About 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride

3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride (PubChem CID 3053939) has the molecular formula C26H26ClNS and a molecular weight of 420.02 g/mol. Its IUPAC name is 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride
PubChem CID3053939
Molecular FormulaC26H26ClNS
Molecular Weight420.02 g/mol
Exact Mass419.15
IUPAC Name3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride
SMILESCC1C(c2ccccc2)c2sc3ccccc3c2CN1CCc1ccccc1.Cl
InChIInChI=1S/C26H25NS.ClH/c1-19-25(21-12-6-3-7-13-21)26-23(22-14-8-9-15-24(22)28-26)18-27(19)17-16-20-10-4-2-5-11-20;/h2-15,19,25H,16-18H2,1H3;1H
InChIKeyGQUIQGCSDUNOOC-UHFFFAOYSA-N
XLogP6.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride?
The IUPAC name of 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride (CID 3053939) is 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride.
What is the SMILES notation for 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride?
The canonical SMILES for 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride is CC1C(c2ccccc2)c2sc3ccccc3c2CN1CCc1ccccc1.Cl.
What is the InChIKey of 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride?
The InChIKey is GQUIQGCSDUNOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NS.ClH/c1-19-25(21-12-6-3-7-13-21)26-23(22-14-8-9-15-24(22)28-26)18-27(19)17-16-20-10-4-2-5-11-20;/h2-15,19,25H,16-18H2,1H3;1H.
What are the key properties of 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride?
3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride has a molecular weight of 420.02 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-2-(2-phenylethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;hydrochloride is sourced from PubChem (CID 3053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).