ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C20H22FN3O3S — CID 143274767

About ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 143274767) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 143274767
• Molecular Formula: C20H22FN3O3S
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.14
• IUPAC Name: ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC)C2)C(=C)F
• InChI: InChI=1S/C20H22FN3O3S/c1-4-6-14(13(3)21)7-8-18(25)23-19-16(11-22)15-9-10-24(12-17(15)28-19)20(26)27-5-2/h4,6H,1,3,5,7-10,12H2,2H3,(H,23,25)/b14-6-
• InChIKey: AHMBYNMAPAYCSB-NSIKDUERSA-N
• XLogP: 4.45
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 143274767) is ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCN(C(=O)OCC)C2)C(=C)F.

What is the InChIKey of ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is AHMBYNMAPAYCSB-NSIKDUERSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-4-6-14(13(3)21)7-8-18(25)23-19-16(11-22)15-9-10-24(12-17(15)28-19)20(26)27-5-2/h4,6H,1,3,5,7-10,12H2,2H3,(H,23,25)/b14-6-.

What are the key properties of ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 143274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).