[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate

C23H23N3O3S — CID 58152103

About [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate (PubChem CID 58152103) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate
• PubChem CID: 58152103
• Molecular Formula: C23H23N3O3S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.15
• IUPAC Name: [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate
• SMILES: N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCC1)C2
• InChI: InChI=1S/C23H23N3O3S/c24-13-20-19-7-5-17(15-29-23(28)26-9-2-10-26)11-21(19)30-22(20)12-18(27)6-4-16-3-1-8-25-14-16/h1,3-4,6,8,14,17H,2,5,7,9-12,15H2/b6-4+
• InChIKey: ODRBWFBBBKUBIK-GQCTYLIASA-N
• XLogP: 3.79
• TPSA: 83.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
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 [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate?

The IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate (CID 58152103) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate.

What is the SMILES notation for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate?

The canonical SMILES for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCC1)C2.

What is the InChIKey of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate?

The InChIKey is ODRBWFBBBKUBIK-GQCTYLIASA-N. The full InChI is InChI=1S/C23H23N3O3S/c24-13-20-19-7-5-17(15-29-23(28)26-9-2-10-26)11-21(19)30-22(20)12-18(27)6-4-16-3-1-8-25-14-16/h1,3-4,6,8,14,17H,2,5,7,9-12,15H2/b6-4+.

What are the key properties of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate is sourced from PubChem (CID 58152103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).