(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile

C11H11N3OS — CID 16619641

IUPAC(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccccn1
InChIInChI=1S/C11H11N3OS/c1-8(13)9(6-12)10(15)7-16-11-4-2-3-5-14-11/h2-5H,7,13H2,1H3/b9-8+
InChIKeyANKAFIHQPMVBKM-CMDGGOBGSA-N
MW233.30 g/mol
LogP1.50
Rot. Bonds4

About (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile

(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile (PubChem CID 16619641) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
PubChem CID16619641
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1ccccn1
InChIInChI=1S/C11H11N3OS/c1-8(13)9(6-12)10(15)7-16-11-4-2-3-5-14-11/h2-5H,7,13H2,1H3/b9-8+
InChIKeyANKAFIHQPMVBKM-CMDGGOBGSA-N
XLogP1.50
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-2-[2-(1-benzylimidazol-2-yl)sulfanylacetyl]but-2-enenitrile
CID 16617173
3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-2-enenitrile
CID 4689014
N-[4-(4-amino-3-cyano-2-oxopent-3-enyl)sulfanylphenyl]acetamide
CID 3505950
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
N-carbamoyl-2-pyridin-2-ylsulfanylacetamide
CID 5147544
N'-acetyl-2-pyridin-2-ylsulfanylacetohydrazide
CID 37063876
(Z)-3-amino-2-[2-(2-fluorophenoxy)acetyl]but-2-enenitrile
CID 98696349
3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 5008612
N,N-bis(2-methylpropyl)-2-pyridin-2-ylsulfanylacetamide
CID 47095623
(Z)-3-amino-2-[2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98604745
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile (CID 16619641) is (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1ccccn1.
What is the InChIKey of (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile?
The InChIKey is ANKAFIHQPMVBKM-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8(13)9(6-12)10(15)7-16-11-4-2-3-5-14-11/h2-5H,7,13H2,1H3/b9-8+.
What are the key properties of (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile?
(E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile has a molecular weight of 233.30 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(2-pyridin-2-ylsulfanylacetyl)but-2-enenitrile is sourced from PubChem (CID 16619641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).