dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

C13H13NO4S — CID 607364

IUPACdimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C13H13NO4S/c1-17-12(15)9-5-14-6-10(13(16)18-2)11(9)8-3-4-19-7-8/h3-7,11,14H,1-2H3
InChIKeyJKKWYYXZKUKZFH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.55
Rot. Bonds3

About dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 607364) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID607364
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namedimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C13H13NO4S/c1-17-12(15)9-5-14-6-10(13(16)18-2)11(9)8-3-4-19-7-8/h3-7,11,14H,1-2H3
InChIKeyJKKWYYXZKUKZFH-UHFFFAOYSA-N
XLogP1.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 607364) is dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1ccsc1.
What is the InChIKey of dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JKKWYYXZKUKZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-17-12(15)9-5-14-6-10(13(16)18-2)11(9)8-3-4-19-7-8/h3-7,11,14H,1-2H3.
What are the key properties of dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 607364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).