ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate

C12H13NO4S — CID 69067185

IUPACethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(C)scc2n(C)c1=O
InChIInChI=1S/C12H13NO4S/c1-4-17-12(16)9-10(14)8-6(2)18-5-7(8)13(3)11(9)15/h5,14H,4H2,1-3H3
InChIKeyWKYZUAJKWRYUPB-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.79
Rot. Bonds2

About ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate

ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate (PubChem CID 69067185) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate
PubChem CID69067185
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Nameethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(C)scc2n(C)c1=O
InChIInChI=1S/C12H13NO4S/c1-4-17-12(16)9-10(14)8-6(2)18-5-7(8)13(3)11(9)15/h5,14H,4H2,1-3H3
InChIKeyWKYZUAJKWRYUPB-UHFFFAOYSA-N
XLogP1.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate (CID 69067185) is ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(O)c2c(C)scc2n(C)c1=O.
What is the InChIKey of ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate?
The InChIKey is WKYZUAJKWRYUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-4-17-12(16)9-10(14)8-6(2)18-5-7(8)13(3)11(9)15/h5,14H,4H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate?
ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1,5-dimethyl-2-oxothieno[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 69067185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).