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

C15H17NO4S — CID 2739781

IUPACdimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C15H17NO4S/c1-8-11(14(17)19-3)13(10-5-6-21-7-10)12(9(2)16-8)15(18)20-4/h5-7,13,16H,1-4H3
InChIKeyHARSPKJVDAIVPN-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.33
Rot. Bonds3

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

dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 2739781) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID2739781
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namedimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C15H17NO4S/c1-8-11(14(17)19-3)13(10-5-6-21-7-10)12(9(2)16-8)15(18)20-4/h5-7,13,16H,1-4H3
InChIKeyHARSPKJVDAIVPN-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 2739781) is dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccsc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HARSPKJVDAIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-8-11(14(17)19-3)13(10-5-6-21-7-10)12(9(2)16-8)15(18)20-4/h5-7,13,16H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 307.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 2739781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).