4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid

C20H18N4O4S — CID 59306387

About 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid

4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid (PubChem CID 59306387) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
• PubChem CID: 59306387
• Molecular Formula: C20H18N4O4S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.10
• IUPAC Name: 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid
• SMILES: N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)CCC(=O)O)C2
• InChI: InChI=1S/C20H18N4O4S/c21-10-15-14-7-9-24(18(26)5-6-19(27)28)12-16(14)29-20(15)23-17(25)4-3-13-2-1-8-22-11-13/h1-4,8,11H,5-7,9,12H2,(H,23,25)(H,27,28)/b4-3+
• InChIKey: LJKYJQPAFZLKQU-ONEGZZNKSA-N
• XLogP: 2.42
• TPSA: 123.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid (CID 59306387) is 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCN(C(=O)CCC(=O)O)C2.

What is the InChIKey of 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid?

The InChIKey is LJKYJQPAFZLKQU-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H18N4O4S/c21-10-15-14-7-9-24(18(26)5-6-19(27)28)12-16(14)29-20(15)23-17(25)4-3-13-2-1-8-22-11-13/h1-4,8,11H,5-7,9,12H2,(H,23,25)(H,27,28)/b4-3+.

What are the key properties of 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid?

4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid has a molecular weight of 410.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59306387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).