ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate

C12H13NO5S — CID 171901848

IUPACethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)CC#N)s1
InChIInChI=1S/C12H13NO5S/c1-2-18-12(17)11(16)9-4-3-8(19-9)10(15)7(14)5-6-13/h3-4,7,10,14-15H,2,5H2,1H3
InChIKeyXVMGTKYMGYYXBE-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.80
Rot. Bonds6

About ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate

ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate (PubChem CID 171901848) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate
PubChem CID171901848
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Nameethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C(O)C(O)CC#N)s1
InChIInChI=1S/C12H13NO5S/c1-2-18-12(17)11(16)9-4-3-8(19-9)10(15)7(14)5-6-13/h3-4,7,10,14-15H,2,5H2,1H3
InChIKeyXVMGTKYMGYYXBE-UHFFFAOYSA-N
XLogP0.80
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate (CID 171901848) is ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C(O)C(O)CC#N)s1.
What is the InChIKey of ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate?
The InChIKey is XVMGTKYMGYYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-18-12(17)11(16)9-4-3-8(19-9)10(15)7(14)5-6-13/h3-4,7,10,14-15H,2,5H2,1H3.
What are the key properties of ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate?
ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate has a molecular weight of 283.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate is sourced from PubChem (CID 171901848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).