ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate

C16H14BrNO4S — CID 121241357

IUPACethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(-c3ccc(Br)cc3)c1=O)CSC2
InChIInChI=1S/C16H14BrNO4S/c1-2-22-16(21)13-14(19)11-7-23-8-12(11)18(15(13)20)10-5-3-9(17)4-6-10/h3-6,19H,2,7-8H2,1H3
InChIKeyZJFJCMSNAPYEAH-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.23
Rot. Bonds3

About ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate

ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate (PubChem CID 121241357) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate
PubChem CID121241357
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Nameethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2c(n(-c3ccc(Br)cc3)c1=O)CSC2
InChIInChI=1S/C16H14BrNO4S/c1-2-22-16(21)13-14(19)11-7-23-8-12(11)18(15(13)20)10-5-3-9(17)4-6-10/h3-6,19H,2,7-8H2,1H3
InChIKeyZJFJCMSNAPYEAH-UHFFFAOYSA-N
XLogP3.23
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

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diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
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ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
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diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
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ethyl 2-(4-fluorophenyl)-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
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ethyl 5-hydroxy-8-(4-morpholin-4-ylphenyl)-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
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ethyl 1-(4-chlorophenyl)-4-hydroxy-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate (CID 121241357) is ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate is CCOC(=O)c1c(O)c2c(n(-c3ccc(Br)cc3)c1=O)CSC2.
What is the InChIKey of ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate?
The InChIKey is ZJFJCMSNAPYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-2-22-16(21)13-14(19)11-7-23-8-12(11)18(15(13)20)10-5-3-9(17)4-6-10/h3-6,19H,2,7-8H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate?
ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate has a molecular weight of 396.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 121241357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).