methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

C12H11NO3S — CID 28819524

IUPACmethyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(C(C)=O)cc2c1C
InChIInChI=1S/C12H11NO3S/c1-6-9-4-8(7(2)14)5-13-11(9)17-10(6)12(15)16-3/h4-5H,1-3H3
InChIKeyPIHBPKIULNRLHT-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.59
Rot. Bonds2

About methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate

methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 28819524) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID28819524
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namemethyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2ncc(C(C)=O)cc2c1C
InChIInChI=1S/C12H11NO3S/c1-6-9-4-8(7(2)14)5-13-11(9)17-10(6)12(15)16-3/h4-5H,1-3H3
InChIKeyPIHBPKIULNRLHT-UHFFFAOYSA-N
XLogP2.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate (CID 28819524) is methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2ncc(C(C)=O)cc2c1C.
What is the InChIKey of methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is PIHBPKIULNRLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-6-9-4-8(7(2)14)5-13-11(9)17-10(6)12(15)16-3/h4-5H,1-3H3.
What are the key properties of methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate?
methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-3-methylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 28819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).