1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine

C23H23NS — CID 166519219

IUPAC1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)cccc23)c1
InChIInChI=1S/C23H23NS/c1-14(2)10-17-6-5-7-19-20-8-9-24-21(23(20)25-22(17)19)18-12-15(3)11-16(4)13-18/h5-9,11-14H,10H2,1-4H3
InChIKeyBRLYDJGWFLWDPL-UHFFFAOYSA-N
MW345.51 g/mol
LogP6.93
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 166519219) has the molecular formula C23H23NS and a molecular weight of 345.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID166519219
Molecular FormulaC23H23NS
Molecular Weight345.51 g/mol
Exact Mass345.16
IUPAC Name1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)cccc23)c1
InChIInChI=1S/C23H23NS/c1-14(2)10-17-6-5-7-19-20-8-9-24-21(23(20)25-22(17)19)18-12-15(3)11-16(4)13-18/h5-9,11-14H,10H2,1-4H3
InChIKeyBRLYDJGWFLWDPL-UHFFFAOYSA-N
XLogP6.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 166519219) is 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(C)cc(-c2nccc3c2sc2c(CC(C)C)cccc23)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is BRLYDJGWFLWDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NS/c1-14(2)10-17-6-5-7-19-20-8-9-24-21(23(20)25-22(17)19)18-12-15(3)11-16(4)13-18/h5-9,11-14H,10H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine?
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 345.51 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 166519219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).