2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile

C16H14N2OS — CID 14689487

IUPAC2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile
SMILESCSc1c(C#N)c(C)nc2c1CCOc1ccccc1-2
InChIInChI=1S/C16H14N2OS/c1-10-13(9-17)16(20-2)12-7-8-19-14-6-4-3-5-11(14)15(12)18-10/h3-6H,7-8H2,1-2H3
InChIKeyARHWTPSYPVXAPI-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.59
Rot. Bonds1

About 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile

2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile (PubChem CID 14689487) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile
PubChem CID14689487
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile
SMILESCSc1c(C#N)c(C)nc2c1CCOc1ccccc1-2
InChIInChI=1S/C16H14N2OS/c1-10-13(9-17)16(20-2)12-7-8-19-14-6-4-3-5-11(14)15(12)18-10/h3-6H,7-8H2,1-2H3
InChIKeyARHWTPSYPVXAPI-UHFFFAOYSA-N
XLogP3.59
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile?
The IUPAC name of 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile (CID 14689487) is 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile is CSc1c(C#N)c(C)nc2c1CCOc1ccccc1-2.
What is the InChIKey of 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile?
The InChIKey is ARHWTPSYPVXAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-10-13(9-17)16(20-2)12-7-8-19-14-6-4-3-5-11(14)15(12)18-10/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile?
2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 14689487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).