ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C20H24N2O3S — CID 22464681

IUPACethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(CCCC(=O)c1ccccc1)C2
InChIInChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-12-22(13-17(15)26-19(18)21)11-6-9-16(23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13,21H2,1H3
InChIKeyQJMVJXYYQXQIMP-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 22464681) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID22464681
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCN(CCCC(=O)c1ccccc1)C2
InChIInChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-12-22(13-17(15)26-19(18)21)11-6-9-16(23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13,21H2,1H3
InChIKeyQJMVJXYYQXQIMP-UHFFFAOYSA-N
XLogP3.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 22464681) is ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N)sc2c1CCN(CCCC(=O)c1ccccc1)C2.
What is the InChIKey of ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is QJMVJXYYQXQIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-2-25-20(24)18-15-10-12-22(13-17(15)26-19(18)21)11-6-9-16(23)14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13,21H2,1H3.
What are the key properties of ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 372.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(4-oxo-4-phenylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 22464681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).