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

C24H27N3O5S — CID 58152107

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2,3-dihydroxypropyl)-N-methylcarbamate (PubChem CID 58152107) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 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-(2,3-dihydroxypropyl)-N-methylcarbamate.

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-(2,3-dihydroxypropyl)-N-methylcarbamate
• PubChem CID: 58152107
• Molecular Formula: C24H27N3O5S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.17
• 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-(2,3-dihydroxypropyl)-N-methylcarbamate
• SMILES: CN(CC(O)CO)C(=O)OCC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
• InChI: InChI=1S/C24H27N3O5S/c1-27(13-19(30)14-28)24(31)32-15-17-5-7-20-21(11-25)23(33-22(20)9-17)10-18(29)6-4-16-3-2-8-26-12-16/h2-4,6,8,12,17,19,28,30H,5,7,9-10,13-15H2,1H3/b6-4+
• InChIKey: RMZVBJLOPXNSRX-GQCTYLIASA-N
• XLogP: 2.37
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
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-(2,3-dihydroxypropyl)-N-methylcarbamate?

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-(2,3-dihydroxypropyl)-N-methylcarbamate (CID 58152107) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2,3-dihydroxypropyl)-N-methylcarbamate.

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-(2,3-dihydroxypropyl)-N-methylcarbamate?

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-(2,3-dihydroxypropyl)-N-methylcarbamate is CN(CC(O)CO)C(=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-(2,3-dihydroxypropyl)-N-methylcarbamate?

The InChIKey is RMZVBJLOPXNSRX-GQCTYLIASA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-27(13-19(30)14-28)24(31)32-15-17-5-7-20-21(11-25)23(33-22(20)9-17)10-18(29)6-4-16-3-2-8-26-12-16/h2-4,6,8,12,17,19,28,30H,5,7,9-10,13-15H2,1H3/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-(2,3-dihydroxypropyl)-N-methylcarbamate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2,3-dihydroxypropyl)-N-methylcarbamate has a molecular weight of 469.56 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 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-(2,3-dihydroxypropyl)-N-methylcarbamate is sourced from PubChem (CID 58152107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).