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

C25H23NOS — CID 43029644

IUPAC2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c4c(sc3n2)CC(C)CC4)cc1
InChIInChI=1S/C25H23NOS/c1-16-8-13-20-23(14-16)28-25-24(20)21(17-6-4-3-5-7-17)15-22(26-25)18-9-11-19(27-2)12-10-18/h3-7,9-12,15-16H,8,13-14H2,1-2H3
InChIKeyCMCYRVZDJPBYIS-UHFFFAOYSA-N
MW385.53 g/mol
LogP6.76
Rot. Bonds3

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

2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (PubChem CID 43029644) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
PubChem CID43029644
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC Name2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c4c(sc3n2)CC(C)CC4)cc1
InChIInChI=1S/C25H23NOS/c1-16-8-13-20-23(14-16)28-25-24(20)21(17-6-4-3-5-7-17)15-22(26-25)18-9-11-19(27-2)12-10-18/h3-7,9-12,15-16H,8,13-14H2,1-2H3
InChIKeyCMCYRVZDJPBYIS-UHFFFAOYSA-N
XLogP6.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029641
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
2-(4-methoxyphenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3333593
(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
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334746
4-(furan-2-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 141284003
(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394377
12-(4-methoxyphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10-carbonitrile
CID 178081754
3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029675
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine (CID 43029644) is 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is COc1ccc(-c2cc(-c3ccccc3)c3c4c(sc3n2)CC(C)CC4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is CMCYRVZDJPBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NOS/c1-16-8-13-20-23(14-16)28-25-24(20)21(17-6-4-3-5-7-17)15-22(26-25)18-9-11-19(27-2)12-10-18/h3-7,9-12,15-16H,8,13-14H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine?
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 385.53 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 43029644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).