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

C21H23N3O4S — CID 91314222

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

3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 91314222) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 91314222
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: COc1ccc(C)cc1C(C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2
• InChI: InChI=1S/C21H23N3O4S/c1-12-4-5-17(28-3)15(8-12)13(2)9-19(25)23-20-16(10-22)14-6-7-24(21(26)27)11-18(14)29-20/h4-5,8,13H,6-7,9,11H2,1-3H3,(H,23,25)(H,26,27)
• InChIKey: ZQNFUQPTKWDTCR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	4.11
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)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 91314222) is 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-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)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is COc1ccc(C)cc1C(C)CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2.

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

The InChIKey is ZQNFUQPTKWDTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-12-4-5-17(28-3)15(8-12)13(2)9-19(25)23-20-16(10-22)14-6-7-24(21(26)27)11-18(14)29-20/h4-5,8,13H,6-7,9,11H2,1-3H3,(H,23,25)(H,26,27).

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

3-cyano-2-[3-(2-methoxy-5-methylphenyl)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 4.11, 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)butanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 91314222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).