2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile

C10H8N2OS — CID 23319694

IUPAC2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile
SMILESCC1=Nc2c(C)sc(C#N)c2C(=O)C1
InChIInChI=1S/C10H8N2OS/c1-5-3-7(13)9-8(4-11)14-6(2)10(9)12-5/h3H2,1-2H3
InChIKeyCPXAVQUTQJMMFE-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.61
Rot. Bonds

About 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile

2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile (PubChem CID 23319694) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile
PubChem CID23319694
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile
SMILESCC1=Nc2c(C)sc(C#N)c2C(=O)C1
InChIInChI=1S/C10H8N2OS/c1-5-3-7(13)9-8(4-11)14-6(2)10(9)12-5/h3H2,1-2H3
InChIKeyCPXAVQUTQJMMFE-UHFFFAOYSA-N
XLogP2.61
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile (CID 23319694) is 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile is CC1=Nc2c(C)sc(C#N)c2C(=O)C1.
What is the InChIKey of 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile?
The InChIKey is CPXAVQUTQJMMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c1-5-3-7(13)9-8(4-11)14-6(2)10(9)12-5/h3H2,1-2H3.
What are the key properties of 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile?
2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-4-oxo-3H-thieno[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23319694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).