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

C25H24N4O4S — CID 58152469

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152469) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
• PubChem CID: 58152469
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
• SMILES: Cc1oncc1CNC(=O)OCC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
• InChI: InChI=1S/C25H24N4O4S/c1-16-19(14-29-33-16)13-28-25(31)32-15-18-5-7-21-22(11-26)24(34-23(21)9-18)10-20(30)6-4-17-3-2-8-27-12-17/h2-4,6,8,12,14,18H,5,7,9-10,13,15H2,1H3,(H,28,31)/b6-4+
• InChIKey: UMKNMCUEAFZJKC-GQCTYLIASA-N
• XLogP: 4.17
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152469) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is Cc1oncc1CNC(=O)OCC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1.

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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

The InChIKey is UMKNMCUEAFZJKC-GQCTYLIASA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-16-19(14-29-33-16)13-28-25(31)32-15-18-5-7-21-22(11-26)24(34-23(21)9-18)10-20(30)6-4-17-3-2-8-27-12-17/h2-4,6,8,12,14,18H,5,7,9-10,13,15H2,1H3,(H,28,31)/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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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 N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).