2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid

C13H13NO4S — CID 19100028

IUPAC2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccsc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C13H13NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5,11,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQSJERKVCOGIAB-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.15
Rot. Bonds3

About 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid

2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19100028) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19100028
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccsc2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C13H13NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5,11,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQSJERKVCOGIAB-UHFFFAOYSA-N
XLogP2.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19100028) is 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccsc2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is UQSJERKVCOGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-6-9(12(15)16)11(8-3-4-19-5-8)10(13(17)18)7(2)14-6/h3-5,11,14H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid?
2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19100028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).