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

C22H21N3O4S — CID 58152303

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate (PubChem CID 58152303) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 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] 1,2-oxazolidine-2-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] 1,2-oxazolidine-2-carboxylate
• PubChem CID: 58152303
• Molecular Formula: C22H21N3O4S
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.13
• IUPAC Name: [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate
• SMILES: N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCO1)C2
• InChI: InChI=1S/C22H21N3O4S/c23-13-19-18-7-6-17(29-22(27)25-9-2-10-28-25)12-21(18)30-20(19)11-16(26)5-4-15-3-1-8-24-14-15/h1,3-5,8,14,17H,2,6-7,9-12H2/b5-4+
• InChIKey: IHWIYKGVUIYPOF-SNAWJCMRSA-N
• XLogP: 3.47
• TPSA: 92.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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] 1,2-oxazolidine-2-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] 1,2-oxazolidine-2-carboxylate (CID 58152303) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-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] 1,2-oxazolidine-2-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] 1,2-oxazolidine-2-carboxylate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCO1)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] 1,2-oxazolidine-2-carboxylate?

The InChIKey is IHWIYKGVUIYPOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-13-19-18-7-6-17(29-22(27)25-9-2-10-28-25)12-21(18)30-20(19)11-16(26)5-4-15-3-1-8-24-14-15/h1,3-5,8,14,17H,2,6-7,9-12H2/b5-4+.

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] 1,2-oxazolidine-2-carboxylate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 1,2-oxazolidine-2-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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] 1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 58152303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).