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

C20H19N3O3S — CID 69112858

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

3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 69112858) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 69112858
• Molecular Formula: C20H19N3O3S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.11
• IUPAC Name: 3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: CCc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2
• InChI: InChI=1S/C20H19N3O3S/c1-2-13-5-3-4-6-14(13)7-8-18(24)22-19-16(11-21)15-9-10-23(20(25)26)12-17(15)27-19/h3-8H,2,9-10,12H2,1H3,(H,22,24)(H,25,26)
• InChIKey: OTEBNXLLLDLADN-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	3.87
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-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 69112858) is 3-cyano-2-[3-(2-ethylphenyl)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-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is CCc1ccccc1C=CC(=O)Nc1sc2c(c1C#N)CCN(C(=O)O)C2.

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

The InChIKey is OTEBNXLLLDLADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-13-5-3-4-6-14(13)7-8-18(24)22-19-16(11-21)15-9-10-23(20(25)26)12-17(15)27-19/h3-8H,2,9-10,12H2,1H3,(H,22,24)(H,25,26).

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

3-cyano-2-[3-(2-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 381.46 g/mol, XLogP of 3.87, 4 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-ethylphenyl)prop-2-enoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 69112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).