ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C21H25N3O4S — CID 55383051

About ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 55383051) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
• PubChem CID: 55383051
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)sc(C)c1CC
• InChI: InChI=1S/C21H25N3O4S/c1-6-14-13(5)29-20(18(14)21(27)28-7-2)24-17(25)9-8-15-11(3)16(10-22)19(26)23-12(15)4/h6-9H2,1-5H3,(H,23,26)(H,24,25)
• InChIKey: UCXAZDIOVGCHTD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 112.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 55383051) is ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)sc(C)c1CC.

What is the InChIKey of ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?

The InChIKey is UCXAZDIOVGCHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-6-14-13(5)29-20(18(14)21(27)28-7-2)24-17(25)9-8-15-11(3)16(10-22)19(26)23-12(15)4/h6-9H2,1-5H3,(H,23,26)(H,24,25).

What are the key properties of ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate?

ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 55383051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).