5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid

C14H14N2O2S — CID 19856658

IUPAC5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(C)s2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C14H14N2O2S/c1-7-4-5-11(19-7)13-10(6-15)8(2)16-9(3)12(13)14(17)18/h4-5,13,16H,1-3H3,(H,17,18)
InChIKeyXQUZYYYGJCQNKB-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.90
Rot. Bonds2

About 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid

5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19856658) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19856658
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C#N)C(c2ccc(C)s2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C14H14N2O2S/c1-7-4-5-11(19-7)13-10(6-15)8(2)16-9(3)12(13)14(17)18/h4-5,13,16H,1-3H3,(H,17,18)
InChIKeyXQUZYYYGJCQNKB-UHFFFAOYSA-N
XLogP2.90
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid (CID 19856658) is 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C#N)C(c2ccc(C)s2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is XQUZYYYGJCQNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-7-4-5-11(19-7)13-10(6-15)8(2)16-9(3)12(13)14(17)18/h4-5,13,16H,1-3H3,(H,17,18).
What are the key properties of 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,6-dimethyl-4-(5-methylthiophen-2-yl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19856658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).