(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate

C14H14N2O4S — CID 4020551

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-9(16)10(7-15)12(18)8-20-14(19)5-4-11(17)13-3-2-6-21-13/h2-3,6H,4-5,8,16H2,1H3
InChIKeyQWQBQUHCPFNIJG-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.58
Rot. Bonds7

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 4020551) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID4020551
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-9(16)10(7-15)12(18)8-20-14(19)5-4-11(17)13-3-2-6-21-13/h2-3,6H,4-5,8,16H2,1H3
InChIKeyQWQBQUHCPFNIJG-UHFFFAOYSA-N
XLogP1.58
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78790052
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate (CID 4020551) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate is CC(N)=C(C#N)C(=O)COC(=O)CCC(=O)c1cccs1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is QWQBQUHCPFNIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9(16)10(7-15)12(18)8-20-14(19)5-4-11(17)13-3-2-6-21-13/h2-3,6H,4-5,8,16H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 306.34 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 4020551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).