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

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclobutylacetate (PubChem CID 58152105) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 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 2-cyclobutylacetate.

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 2-cyclobutylacetate
PubChem CID	58152105
Molecular Formula	C25H26N2O3S
Molecular Weight	434.56 g/mol
Exact Mass	434.17
IUPAC Name	[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclobutylacetate
SMILES	N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CC1CCC1)C2
InChI	InChI=1S/C25H26N2O3S/c26-14-22-21-9-7-19(16-30-25(29)12-17-3-1-4-17)11-23(21)31-24(22)13-20(28)8-6-18-5-2-10-27-15-18/h2,5-6,8,10,15,17,19H,1,3-4,7,9,11-13,16H2/b8-6+
InChIKey	DPSJMLOWFSGXHU-SOFGYWHQSA-N
XLogP	4.68
TPSA	80.05 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-cyclobutylacetate?

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 2-cyclobutylacetate (CID 58152105) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclobutylacetate.

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 2-cyclobutylacetate?

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 2-cyclobutylacetate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CC1CCC1)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 2-cyclobutylacetate?

The InChIKey is DPSJMLOWFSGXHU-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H26N2O3S/c26-14-22-21-9-7-19(16-30-25(29)12-17-3-1-4-17)11-23(21)31-24(22)13-20(28)8-6-18-5-2-10-27-15-18/h2,5-6,8,10,15,17,19H,1,3-4,7,9,11-13,16H2/b8-6+.

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 2-cyclobutylacetate?

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclobutylacetate has a molecular weight of 434.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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 2-cyclobutylacetate is sourced from PubChem (CID 58152105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).