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

C24H26N2O3S — CID 58152272

IUPAC[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C24H26N2O3S/c1-16(2)10-24(28)29-15-18-6-8-20-21(13-25)23(30-22(20)11-18)12-19(27)7-5-17-4-3-9-26-14-17/h3-5,7,9,14,16,18H,6,8,10-12,15H2,1-2H3/b7-5+
InChIKeyIBTAEBZKXOPYAA-FNORWQNLSA-N
MW422.55 g/mol
LogP4.53
Rot. Bonds8

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methylbutanoate (PubChem CID 58152272) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 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-methylbutanoate.

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-methylbutanoate
PubChem CID58152272
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1CCc2c(sc(CC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C24H26N2O3S/c1-16(2)10-24(28)29-15-18-6-8-20-21(13-25)23(30-22(20)11-18)12-19(27)7-5-17-4-3-9-26-14-17/h3-5,7,9,14,16,18H,6,8,10-12,15H2,1-2H3/b7-5+
InChIKeyIBTAEBZKXOPYAA-FNORWQNLSA-N
XLogP4.53
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pentanoate
CID 58152218
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-propan-2-ylcarbamate
CID 58152202
[(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
[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
1-O-[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 58152241
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 66942608
[3-cyano-2-[(E)-4-(4-methyl-3-pyridinyl)-2-oxobut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 4-hydroxypiperidine-1-carboxylate
CID 58152119
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-hydroxyethyl)carbamate
CID 66942667
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclobutylcarbamate
CID 70794856
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-prop-2-enylcarbamate
CID 24769010
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 66942563
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-propan-2-ylcarbamate
CID 71125648

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-methylbutanoate?
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-methylbutanoate (CID 58152272) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is CC(C)CC(=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 3-methylbutanoate?
The InChIKey is IBTAEBZKXOPYAA-FNORWQNLSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16(2)10-24(28)29-15-18-6-8-20-21(13-25)23(30-22(20)11-18)12-19(27)7-5-17-4-3-9-26-14-17/h3-5,7,9,14,16,18H,6,8,10-12,15H2,1-2H3/b7-5+.
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-methylbutanoate?
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methylbutanoate has a molecular weight of 422.55 g/mol, XLogP of 4.53, 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 3-methylbutanoate is sourced from PubChem (CID 58152272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).