3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

C25H24ClNS — CID 43029631

IUPAC3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1c(-c2ccccc2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl
InChIInChI=1S/C25H23NS.ClH/c1-16-13-14-20-21(15-16)27-25-23(20)22(18-9-5-3-6-10-18)17(2)24(26-25)19-11-7-4-8-12-19;/h3-12,16H,13-15H2,1-2H3;1H
InChIKeyIDIGZEPRNKHKSY-UHFFFAOYSA-N
MW405.99 g/mol
LogP7.49
Rot. Bonds2

About 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (PubChem CID 43029631) has the molecular formula C25H24ClNS and a molecular weight of 405.99 g/mol. Its IUPAC name is 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

Compound Name3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
PubChem CID43029631
Molecular FormulaC25H24ClNS
Molecular Weight405.99 g/mol
Exact Mass405.13
IUPAC Name3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1c(-c2ccccc2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl
InChIInChI=1S/C25H23NS.ClH/c1-16-13-14-20-21(15-16)27-25-23(20)22(18-9-5-3-6-10-18)17(2)24(26-25)19-11-7-4-8-12-19;/h3-12,16H,13-15H2,1-2H3;1H
InChIKeyIDIGZEPRNKHKSY-UHFFFAOYSA-N
XLogP7.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.99
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride with MolForge

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Related Compounds

3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029675
(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394377
2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029641
7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 2928043
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
(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-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
(7S)-2,7-dimethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 858249

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The IUPAC name of 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (CID 43029631) is 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.
What is the SMILES notation for 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The canonical SMILES for 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is Cc1c(-c2ccccc2)nc2sc3c(c2c1-c1ccccc1)CCC(C)C3.Cl.
What is the InChIKey of 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The InChIKey is IDIGZEPRNKHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NS.ClH/c1-16-13-14-20-21(15-16)27-25-23(20)22(18-9-5-3-6-10-18)17(2)24(26-25)19-11-7-4-8-12-19;/h3-12,16H,13-15H2,1-2H3;1H.
What are the key properties of 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride has a molecular weight of 405.99 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 43029631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).