3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile

C18H13N3O2S — CID 142770743

IUPAC3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
SMILESCCCC(=O)c1c(-c2cccs2)n(O)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C18H13N3O2S/c1-2-4-15(22)17-13-7-11(9-19)12(10-20)8-14(13)21(23)18(17)16-5-3-6-24-16/h3,5-8,23H,2,4H2,1H3
InChIKeyGIURLGSDHOYVJT-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.33
Rot. Bonds4

About 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile

3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile (PubChem CID 142770743) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile.

Molecular Properties

Compound Name3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
PubChem CID142770743
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
SMILESCCCC(=O)c1c(-c2cccs2)n(O)c2cc(C#N)c(C#N)cc12
InChIInChI=1S/C18H13N3O2S/c1-2-4-15(22)17-13-7-11(9-19)12(10-20)8-14(13)21(23)18(17)16-5-3-6-24-16/h3,5-8,23H,2,4H2,1H3
InChIKeyGIURLGSDHOYVJT-UHFFFAOYSA-N
XLogP4.33
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
CID 142766487
2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
1-(3-thiophen-2-yl-1,2,4-triazin-5-yl)butan-1-one
CID 121219732
1-methoxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
CID 142766488
2-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)butanoic acid
CID 82146644
3-butanoyl-2-fluoro-4-methylbenzonitrile
CID 166823951
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-6-thiophen-2-ylpyridin-1-ium-3-carbonitrile
CID 5199127
1-(2-methylpropyl)-2-oxo-6-thiophen-2-ylpyridine-3-carbonitrile
CID 82516710
2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
CID 82447208
2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile
CID 146396077
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The IUPAC name of 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile (CID 142770743) is 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile.
What is the SMILES notation for 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The canonical SMILES for 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile is CCCC(=O)c1c(-c2cccs2)n(O)c2cc(C#N)c(C#N)cc12.
What is the InChIKey of 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
The InChIKey is GIURLGSDHOYVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-2-4-15(22)17-13-7-11(9-19)12(10-20)8-14(13)21(23)18(17)16-5-3-6-24-16/h3,5-8,23H,2,4H2,1H3.
What are the key properties of 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile?
3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile has a molecular weight of 335.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile is sourced from PubChem (CID 142770743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).