3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C20H21N3O4S — CID 68610147

About 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 68610147) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 68610147
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2
• InChI: InChI=1S/C20H21N3O4S/c1-12-3-5-16(27-2)13(9-12)4-6-18(24)22-19-15(10-21)14-7-8-23(20(25)26)11-17(14)28-19/h3,5,9H,4,6-8,11H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: SDAUHWLUCHUSFI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 68610147) is 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is COc1ccc(C)cc1CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2.

What is the InChIKey of 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The InChIKey is SDAUHWLUCHUSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12-3-5-16(27-2)13(9-12)4-6-18(24)22-19-15(10-21)14-7-8-23(20(25)26)11-17(14)28-19/h3,5,9H,4,6-8,11H2,1-2H3,(H,22,24)(H,25,26).

What are the key properties of 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[3-(2-methoxy-5-methylphenyl)propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 68610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).