ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate

C15H19NO4S — CID 54725310

IUPACethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(O)c2ccsc2c(=O)n1CC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-5-20-14(19)10-11(17)9-6-7-21-12(9)13(18)16(10)8-15(2,3)4/h6-7,17H,5,8H2,1-4H3
InChIKeyJCDHPNWORKATBT-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.99
Rot. Bonds3

About ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate

ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate (PubChem CID 54725310) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate
PubChem CID54725310
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Nameethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(O)c2ccsc2c(=O)n1CC(C)(C)C
InChIInChI=1S/C15H19NO4S/c1-5-20-14(19)10-11(17)9-6-7-21-12(9)13(18)16(10)8-15(2,3)4/h6-7,17H,5,8H2,1-4H3
InChIKeyJCDHPNWORKATBT-UHFFFAOYSA-N
XLogP2.99
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate (CID 54725310) is ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1c(O)c2ccsc2c(=O)n1CC(C)(C)C.
What is the InChIKey of ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate?
The InChIKey is JCDHPNWORKATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-5-20-14(19)10-11(17)9-6-7-21-12(9)13(18)16(10)8-15(2,3)4/h6-7,17H,5,8H2,1-4H3.
What are the key properties of ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate?
ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropyl)-4-hydroxy-7-oxothieno[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 54725310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).