2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile

C16H10N4OS — CID 168606758

IUPAC2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(O)c2cccs2)c1
InChIInChI=1S/C16H10N4OS/c17-8-12(9-18)14(10-19)20-13-4-1-3-11(7-13)16(21)15-5-2-6-22-15/h1-7,16,20-21H
InChIKeyKKFNWWUSVOSHPR-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.07
Rot. Bonds4

About 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile

2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168606758) has the molecular formula C16H10N4OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168606758
Molecular FormulaC16H10N4OS
Molecular Weight306.35 g/mol
Exact Mass306.06
IUPAC Name2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cccc(C(O)c2cccs2)c1
InChIInChI=1S/C16H10N4OS/c17-8-12(9-18)14(10-19)20-13-4-1-3-11(7-13)16(21)15-5-2-6-22-15/h1-7,16,20-21H
InChIKeyKKFNWWUSVOSHPR-UHFFFAOYSA-N
XLogP3.07
TPSA103.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol
CID 168636920
[3-(difluoromethyl)phenyl]-thiophen-2-ylmethanol
CID 115527711
2-[3-(methoxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608318
2-(3-benzoylanilino)ethene-1,1,2-tricarbonitrile
CID 168606423
2-(3-propan-2-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168609520
2-(3-propan-2-ylanilino)-1-thiophen-2-ylethanol
CID 60899443
2-[3-(4-methylsulfonylphenyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608027
1-N,3-N-diphenyl-5-(1,2,2-tricyanoethenylamino)benzene-1,3-dicarboxamide
CID 168609387
(3,4-diethylphenyl)-thiophen-2-ylmethanol
CID 115482624
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
N-(3,4-dimethylphenyl)-3-(1,2,2-tricyanoethenylamino)benzamide
CID 168607008
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553

Frequently Asked Questions

What is the IUPAC name of 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile (CID 168606758) is 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cccc(C(O)c2cccs2)c1.
What is the InChIKey of 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is KKFNWWUSVOSHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4OS/c17-8-12(9-18)14(10-19)20-13-4-1-3-11(7-13)16(21)15-5-2-6-22-15/h1-7,16,20-21H.
What are the key properties of 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile?
2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 306.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).