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

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxetan-3-yl)carbamate (PubChem CID 58152139) 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 N-(oxetan-3-yl)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-(oxetan-3-yl)carbamate
PubChem CID	58152139
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 N-(oxetan-3-yl)carbamate
SMILES	N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NC1COC1)C2
InChI	InChI=1S/C23H23N3O4S/c24-10-20-19-6-4-16(12-30-23(28)26-17-13-29-14-17)8-21(19)31-22(20)9-18(27)5-3-15-2-1-7-25-11-15/h1-3,5,7,11,16-17H,4,6,8-9,12-14H2,(H,26,28)/b5-3+
InChIKey	AQSIUHIICVQIJJ-HWKANZROSA-N
XLogP	3.07
TPSA	101.31 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.52
LogP ≤ 5	3.07
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 N-(oxetan-3-yl)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-(oxetan-3-yl)carbamate (CID 58152139) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxetan-3-yl)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-(oxetan-3-yl)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-(oxetan-3-yl)carbamate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NC1COC1)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 N-(oxetan-3-yl)carbamate?

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(oxetan-3-yl)carbamate has a molecular weight of 437.52 g/mol, XLogP of 3.07, 7 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 N-(oxetan-3-yl)carbamate is sourced from PubChem (CID 58152139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).