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

C22H25N3O4S — CID 11858372

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

ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11858372) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11858372
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CCc3ccc(OCC)cc3)c2C#N)C1
• InChI: InChI=1S/C22H25N3O4S/c1-3-28-16-8-5-15(6-9-16)7-10-20(26)24-21-18(13-23)17-11-12-25(14-19(17)30-21)22(27)29-4-2/h5-6,8-9H,3-4,7,10-12,14H2,1-2H3,(H,24,26)
• InChIKey: FJNCVNPTVMYKKH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11858372) is ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CCc3ccc(OCC)cc3)c2C#N)C1.

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

The InChIKey is FJNCVNPTVMYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-28-16-8-5-15(6-9-16)7-10-20(26)24-21-18(13-23)17-11-12-25(14-19(17)30-21)22(27)29-4-2/h5-6,8-9H,3-4,7,10-12,14H2,1-2H3,(H,24,26).

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

ethyl 3-cyano-2-[3-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.10, 7 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-(4-ethoxyphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11858372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).