ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H16N4O3S — CID 11610096

IUPACethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1
InChIInChI=1S/C17H16N4O3S/c1-2-24-17(23)21-7-5-12-13(8-18)16(25-14(12)10-21)20-15(22)11-4-3-6-19-9-11/h3-4,6,9H,2,5,7,10H2,1H3,(H,20,22)
InChIKeyMYWPUSDCYAVEIP-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.78
Rot. Bonds3

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

ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11610096) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11610096
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1
InChIInChI=1S/C17H16N4O3S/c1-2-24-17(23)21-7-5-12-13(8-18)16(25-14(12)10-21)20-15(22)11-4-3-6-19-9-11/h3-4,6,9H,2,5,7,10H2,1H3,(H,20,22)
InChIKeyMYWPUSDCYAVEIP-UHFFFAOYSA-N
XLogP2.78
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11610096) is ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MYWPUSDCYAVEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-17(23)21-7-5-12-13(8-18)16(25-14(12)10-21)20-15(22)11-4-3-6-19-9-11/h3-4,6,9H,2,5,7,10H2,1H3,(H,20,22).
What are the key properties of ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 356.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11610096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).