ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate

C11H10BrNO4S — CID 67429737

IUPACethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O
InChIInChI=1S/C11H10BrNO4S/c1-3-17-11(16)7-8(14)9-5(4-6(12)18-9)13(2)10(7)15/h4,14H,3H2,1-2H3
InChIKeyOAIKAZXITBTDLQ-UHFFFAOYSA-N
MW332.18 g/mol
LogP2.24
Rot. Bonds2

About ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate

ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 67429737) has the molecular formula C11H10BrNO4S and a molecular weight of 332.18 g/mol. Its IUPAC name is ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID67429737
Molecular FormulaC11H10BrNO4S
Molecular Weight332.18 g/mol
Exact Mass330.95
IUPAC Nameethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O
InChIInChI=1S/C11H10BrNO4S/c1-3-17-11(16)7-8(14)9-5(4-6(12)18-9)13(2)10(7)15/h4,14H,3H2,1-2H3
InChIKeyOAIKAZXITBTDLQ-UHFFFAOYSA-N
XLogP2.24
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate (CID 67429737) is ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(O)c2sc(Br)cc2n(C)c1=O.
What is the InChIKey of ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is OAIKAZXITBTDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4S/c1-3-17-11(16)7-8(14)9-5(4-6(12)18-9)13(2)10(7)15/h4,14H,3H2,1-2H3.
What are the key properties of ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate?
ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 332.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-7-hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 67429737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).