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

C23H23N3O4S — CID 58152123

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (3R)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 58152123) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 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] (3R)-3-hydroxypyrrolidine-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] (3R)-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 58152123
• Molecular Formula: C23H23N3O4S
• Molecular Weight: 437.52 g/mol
• Exact Mass: 437.14
• IUPAC Name: [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (3R)-3-hydroxypyrrolidine-1-carboxylate
• SMILES: N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC[C@@H](O)C1)C2
• InChI: InChI=1S/C23H23N3O4S/c24-12-20-19-6-5-18(30-23(29)26-9-7-17(28)14-26)11-22(19)31-21(20)10-16(27)4-3-15-2-1-8-25-13-15/h1-4,8,13,17-18,28H,5-7,9-11,14H2/b4-3+/t17-,18?/m1/s1
• InChIKey: CAAQADGBYAKPCI-OEMOCGAUSA-N
• XLogP: 2.90
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
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] (3R)-3-hydroxypyrrolidine-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] (3R)-3-hydroxypyrrolidine-1-carboxylate (CID 58152123) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (3R)-3-hydroxypyrrolidine-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] (3R)-3-hydroxypyrrolidine-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] (3R)-3-hydroxypyrrolidine-1-carboxylate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC[C@@H](O)C1)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] (3R)-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is CAAQADGBYAKPCI-OEMOCGAUSA-N. The full InChI is InChI=1S/C23H23N3O4S/c24-12-20-19-6-5-18(30-23(29)26-9-7-17(28)14-26)11-22(19)31-21(20)10-16(27)4-3-15-2-1-8-25-13-15/h1-4,8,13,17-18,28H,5-7,9-11,14H2/b4-3+/t17-,18?/m1/s1.

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] (3R)-3-hydroxypyrrolidine-1-carboxylate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] (3R)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 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] (3R)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58152123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).