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

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

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Related Compounds

CID 123692
CID 123692
CID 618552
CID 618552
CID 398369
CID 398369
CID 13507646
CID 13507646
CID 192370
CID 192370
CID 398363
CID 398363
CID 398373
CID 398373
CID 398418
CID 398418
CID 439053
CID 439053
CID 612323
CID 612323
CID 618551
CID 618551
CID 193900
CID 193900

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).