ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate

C11H10BrNO3S — CID 129219762

IUPACethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate
SMILESCCOC(=O)Cn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C11H10BrNO3S/c1-2-16-9(14)5-13-4-3-8-10(11(13)15)7(12)6-17-8/h3-4,6H,2,5H2,1H3
InChIKeyHJFMBFHSNNZPOO-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate

ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate (PubChem CID 129219762) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate
PubChem CID129219762
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Nameethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate
SMILESCCOC(=O)Cn1ccc2scc(Br)c2c1=O
InChIInChI=1S/C11H10BrNO3S/c1-2-16-9(14)5-13-4-3-8-10(11(13)15)7(12)6-17-8/h3-4,6H,2,5H2,1H3
InChIKeyHJFMBFHSNNZPOO-UHFFFAOYSA-N
XLogP2.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate (CID 129219762) is ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate is CCOC(=O)Cn1ccc2scc(Br)c2c1=O.
What is the InChIKey of ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate?
The InChIKey is HJFMBFHSNNZPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-2-16-9(14)5-13-4-3-8-10(11(13)15)7(12)6-17-8/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate?
ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate has a molecular weight of 316.18 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-oxothieno[3,2-c]pyridin-5-yl)acetate is sourced from PubChem (CID 129219762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).