2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H22N4O4S — CID 11711342

IUPAC2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C20H22N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-3,7,12H,4-6,8-10,13H2,1H3,(H,23,25)
InChIKeyFIMLESRTZLZFED-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.73
Rot. Bonds7

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

2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11711342) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID11711342
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C20H22N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-3,7,12H,4-6,8-10,13H2,1H3,(H,23,25)
InChIKeyFIMLESRTZLZFED-UHFFFAOYSA-N
XLogP2.73
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11711342) is 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COCCOC(=O)N1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1.
What is the InChIKey of 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is FIMLESRTZLZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-27-9-10-28-20(26)24-8-6-15-16(11-21)19(29-17(15)13-24)23-18(25)5-4-14-3-2-7-22-12-14/h2-3,7,12H,4-6,8-10,13H2,1H3,(H,23,25).
What are the key properties of 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-cyano-2-(3-pyridin-3-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11711342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).