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

C18H23N3O4S — CID 59301527

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

ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59301527) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59301527
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CCC3CCCO3)c2C#N)C1
• InChI: InChI=1S/C18H23N3O4S/c1-2-24-18(23)21-8-7-13-14(10-19)17(26-15(13)11-21)20-16(22)6-5-12-4-3-9-25-12/h12H,2-9,11H2,1H3,(H,20,22)
• InChIKey: XEQHDALQOYILDN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59301527) is ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CCC3CCCO3)c2C#N)C1.

What is the InChIKey of ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is XEQHDALQOYILDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-2-24-18(23)21-8-7-13-14(10-19)17(26-15(13)11-21)20-16(22)6-5-12-4-3-9-25-12/h12H,2-9,11H2,1H3,(H,20,22).

What are the key properties of ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[3-(oxolan-2-yl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59301527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).