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

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate (PubChem CID 58152209) 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]methyl 3-hydroxyazetidine-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]methyl 3-hydroxyazetidine-1-carboxylate
PubChem CID	58152209
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]methyl 3-hydroxyazetidine-1-carboxylate
SMILES	N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(O)C1)C2
InChI	InChI=1S/C23H23N3O4S/c24-10-20-19-6-4-16(14-30-23(29)26-12-18(28)13-26)8-21(19)31-22(20)9-17(27)5-3-15-2-1-7-25-11-15/h1-3,5,7,11,16,18,28H,4,6,8-9,12-14H2/b5-3+
InChIKey	YVRCSDLXQWEPNB-HWKANZROSA-N
XLogP	2.76
TPSA	103.52 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

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 3-hydroxyazetidine-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]methyl 3-hydroxyazetidine-1-carboxylate (CID 58152209) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-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]methyl 3-hydroxyazetidine-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]methyl 3-hydroxyazetidine-1-carboxylate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(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]methyl 3-hydroxyazetidine-1-carboxylate?

The InChIKey is YVRCSDLXQWEPNB-HWKANZROSA-N. The full InChI is InChI=1S/C23H23N3O4S/c24-10-20-19-6-4-16(14-30-23(29)26-12-18(28)13-26)8-21(19)31-22(20)9-17(27)5-3-15-2-1-7-25-11-15/h1-3,5,7,11,16,18,28H,4,6,8-9,12-14H2/b5-3+.

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 3-hydroxyazetidine-1-carboxylate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxyazetidine-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 2.76, 6 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]methyl 3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 58152209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).