2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile

C16H15N3O2S2 — CID 71942910

IUPAC2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile
SMILESCSc1[nH]c(=O)c(C(=O)N2CCCC2c2cccs2)cc1C#N
InChIInChI=1S/C16H15N3O2S2/c1-22-15-10(9-17)8-11(14(20)18-15)16(21)19-6-2-4-12(19)13-5-3-7-23-13/h3,5,7-8,12H,2,4,6H2,1H3,(H,18,20)
InChIKeyJOLWQYNWPJWDKF-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.01
Rot. Bonds3

About 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile

2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile (PubChem CID 71942910) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile
PubChem CID71942910
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Name2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile
SMILESCSc1[nH]c(=O)c(C(=O)N2CCCC2c2cccs2)cc1C#N
InChIInChI=1S/C16H15N3O2S2/c1-22-15-10(9-17)8-11(14(20)18-15)16(21)19-6-2-4-12(19)13-5-3-7-23-13/h3,5,7-8,12H,2,4,6H2,1H3,(H,18,20)
InChIKeyJOLWQYNWPJWDKF-UHFFFAOYSA-N
XLogP3.01
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile (CID 71942910) is 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile is CSc1[nH]c(=O)c(C(=O)N2CCCC2c2cccs2)cc1C#N.
What is the InChIKey of 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile?
The InChIKey is JOLWQYNWPJWDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-22-15-10(9-17)8-11(14(20)18-15)16(21)19-6-2-4-12(19)13-5-3-7-23-13/h3,5,7-8,12H,2,4,6H2,1H3,(H,18,20).
What are the key properties of 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile?
2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 71942910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).