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

C22H23N3O3S — CID 58152200

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

[(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate (PubChem CID 58152200) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
• PubChem CID: 58152200
• Molecular Formula: C22H23N3O3S
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.15
• IUPAC Name: [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)OC[C@@H]1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
• InChI: InChI=1S/C22H23N3O3S/c1-25(2)22(27)28-14-16-6-8-18-19(12-23)21(29-20(18)10-16)11-17(26)7-5-15-4-3-9-24-13-15/h3-5,7,9,13,16H,6,8,10-11,14H2,1-2H3/b7-5+/t16-/m1/s1
• InChIKey: OFVRGOFAKJNDNG-BIENSFFJSA-N
• XLogP: 3.64
• TPSA: 83.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	3.64
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 [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate?

The IUPAC name of [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate (CID 58152200) is [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate.

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

The canonical SMILES for [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate is CN(C)C(=O)OC[C@@H]1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1.

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

The InChIKey is OFVRGOFAKJNDNG-BIENSFFJSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-25(2)22(27)28-14-16-6-8-18-19(12-23)21(29-20(18)10-16)11-17(26)7-5-15-4-3-9-24-13-15/h3-5,7,9,13,16H,6,8,10-11,14H2,1-2H3/b7-5+/t16-/m1/s1.

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

[(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate has a molecular weight of 409.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate is sourced from PubChem (CID 58152200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).