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

C19H17N3O3S — CID 69112075

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

3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 69112075) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 69112075
• Molecular Formula: C19H17N3O3S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.10
• IUPAC Name: 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: Cc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2
• InChI: InChI=1S/C19H17N3O3S/c1-12-4-2-3-5-13(12)6-7-17(23)21-18-15(10-20)14-8-9-22(19(24)25)11-16(14)26-18/h2-7H,8-9,11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: LQZMYHPEUHHXNF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 69112075) is 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

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

The canonical SMILES for 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is Cc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2.

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

The InChIKey is LQZMYHPEUHHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-4-2-3-5-13(12)6-7-17(23)21-18-15(10-20)14-8-9-22(19(24)25)11-16(14)26-18/h2-7H,8-9,11H2,1H3,(H,21,23)(H,24,25).

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

3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 367.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-2-[3-(2-methylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 69112075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).