ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate

C16H13NO3S — CID 151350564

IUPACethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN=C2SC(c3ccccc3)C=C2C1=O
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)12-9-17-15-11(14(12)18)8-13(21-15)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3
InChIKeyOMKCMOYPAOAZOW-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.83
Rot. Bonds3

About ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate

ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate (PubChem CID 151350564) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate
PubChem CID151350564
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Nameethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1=CN=C2SC(c3ccccc3)C=C2C1=O
InChIInChI=1S/C16H13NO3S/c1-2-20-16(19)12-9-17-15-11(14(12)18)8-13(21-15)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3
InChIKeyOMKCMOYPAOAZOW-UHFFFAOYSA-N
XLogP2.83
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-2-phenyl-1,3-thiazine-5-carboxylate
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CID 15306403
diethyl 5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2968682
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CID 641896
ethyl 7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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ethyl (2S,5S)-7-methyl-3-oxo-2,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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CID 158970570
CID 158970570
ethyl 2-benzoyl-5-methyl-3-phenyl-2,3-dihydrothiophene-4-carboxylate
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ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
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diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate (CID 151350564) is ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)C1=CN=C2SC(c3ccccc3)C=C2C1=O.
What is the InChIKey of ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is OMKCMOYPAOAZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-2-20-16(19)12-9-17-15-11(14(12)18)8-13(21-15)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3.
What are the key properties of ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate?
ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-phenyl-2H-thieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 151350564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).