dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate

C16H19NO4S — CID 621599

IUPACdimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C16H19NO4S/c1-9-12(15(18)20-4)14(11-6-7-22-8-11)13(16(19)21-5)10(2)17(9)3/h6-8,14H,1-5H3
InChIKeyILNVYBKYGIPXER-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.67
Rot. Bonds3

About dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate

dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate (PubChem CID 621599) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
PubChem CID621599
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namedimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1
InChIInChI=1S/C16H19NO4S/c1-9-12(15(18)20-4)14(11-6-7-22-8-11)13(16(19)21-5)10(2)17(9)3/h6-8,14H,1-5H3
InChIKeyILNVYBKYGIPXER-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate (CID 621599) is dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccsc1.
What is the InChIKey of dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ILNVYBKYGIPXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-9-12(15(18)20-4)14(11-6-7-22-8-11)13(16(19)21-5)10(2)17(9)3/h6-8,14H,1-5H3.
What are the key properties of dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate?
dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 321.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,6-trimethyl-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 621599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).