2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C19H21N3O5S — CID 91342876

About 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 91342876) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 91342876
• Molecular Formula: C19H21N3O5S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.12
• IUPAC Name: 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCC(=O)N(c1ccco1)c1sc2c(c1C#N)CCN(C(=O)OCCOC)C2
• InChI: InChI=1S/C19H21N3O5S/c1-3-16(23)22(17-5-4-8-26-17)18-14(11-20)13-6-7-21(12-15(13)28-18)19(24)27-10-9-25-2/h4-5,8H,3,6-7,9-10,12H2,1-2H3
• InChIKey: JAXDWNMDFKXVOY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 96.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 91342876) is 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC(=O)N(c1ccco1)c1sc2c(c1C#N)CCN(C(=O)OCCOC)C2.

What is the InChIKey of 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is JAXDWNMDFKXVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-16(23)22(17-5-4-8-26-17)18-14(11-20)13-6-7-21(12-15(13)28-18)19(24)27-10-9-25-2/h4-5,8H,3,6-7,9-10,12H2,1-2H3.

What are the key properties of 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-cyano-2-[furan-2-yl(propanoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 91342876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).