2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine

C20H17NOS — CID 141039356

IUPAC2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
SMILESCOc1ccc(-c2nc3sc4ccccc4c3c(C)c2C)cc1
InChIInChI=1S/C20H17NOS/c1-12-13(2)19(14-8-10-15(22-3)11-9-14)21-20-18(12)16-6-4-5-7-17(16)23-20/h4-11H,1-3H3
InChIKeyMDUZQZFJSCYHFF-UHFFFAOYSA-N
MW319.43 g/mol
LogP5.74
Rot. Bonds2

About 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine

2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine (PubChem CID 141039356) has the molecular formula C20H17NOS and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
PubChem CID141039356
Molecular FormulaC20H17NOS
Molecular Weight319.43 g/mol
Exact Mass319.10
IUPAC Name2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
SMILESCOc1ccc(-c2nc3sc4ccccc4c3c(C)c2C)cc1
InChIInChI=1S/C20H17NOS/c1-12-13(2)19(14-8-10-15(22-3)11-9-14)21-20-18(12)16-6-4-5-7-17(16)23-20/h4-11H,1-3H3
InChIKeyMDUZQZFJSCYHFF-UHFFFAOYSA-N
XLogP5.74
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-3,4-dimethylquinoline;hydrochloride
CID 42918992
azane;3-(4-methoxyphenyl)-1,4-dimethylisoquinoline
CID 175418792
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134302
3-(4-methoxyphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine
CID 59081570
5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134327
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
1,3-bis(4-methoxyphenyl)-2-benzothiophene
CID 14668872
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline
CID 138974013
4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489954
2,6-bis(4-methoxyphenyl)-3,5-dimethyl-4-(2-phenylethynyl)pyridine
CID 2853967

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The IUPAC name of 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine (CID 141039356) is 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The canonical SMILES for 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine is COc1ccc(-c2nc3sc4ccccc4c3c(C)c2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine?
The InChIKey is MDUZQZFJSCYHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NOS/c1-12-13(2)19(14-8-10-15(22-3)11-9-14)21-20-18(12)16-6-4-5-7-17(16)23-20/h4-11H,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine?
2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 319.43 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 141039356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).