6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

C17H10Cl2N2OS — CID 19656656

IUPAC6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)s1
InChIInChI=1S/C17H10Cl2N2OS/c1-9-2-5-16(23-9)11-7-15(21-17(22)12(11)8-20)10-3-4-13(18)14(19)6-10/h2-7H,1H3,(H,21,22)
InChIKeyJNUWKIHWJSRJSR-UHFFFAOYSA-N
MW361.25 g/mol
LogP5.26
Rot. Bonds2

About 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile

6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 19656656) has the molecular formula C17H10Cl2N2OS and a molecular weight of 361.25 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID19656656
Molecular FormulaC17H10Cl2N2OS
Molecular Weight361.25 g/mol
Exact Mass359.99
IUPAC Name6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)s1
InChIInChI=1S/C17H10Cl2N2OS/c1-9-2-5-16(23-9)11-7-15(21-17(22)12(11)8-20)10-3-4-13(18)14(19)6-10/h2-7H,1H3,(H,21,22)
InChIKeyJNUWKIHWJSRJSR-UHFFFAOYSA-N
XLogP5.26
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile (CID 19656656) is 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)s1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is JNUWKIHWJSRJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2OS/c1-9-2-5-16(23-9)11-7-15(21-17(22)12(11)8-20)10-3-4-13(18)14(19)6-10/h2-7H,1H3,(H,21,22).
What are the key properties of 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile?
6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 361.25 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4-(5-methylthiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 19656656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).