ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate

C12H14N2O4S — CID 21286944

IUPACethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCCC(=O)c1scc2[nH]c(=O)[nH]c12
InChIInChI=1S/C12H14N2O4S/c1-2-18-9(16)5-3-4-8(15)11-10-7(6-19-11)13-12(17)14-10/h6H,2-5H2,1H3,(H2,13,14,17)
InChIKeyAEQOFIUYCALBKP-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.83
Rot. Bonds6

About ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate

ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 21286944) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID21286944
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCCC(=O)c1scc2[nH]c(=O)[nH]c12
InChIInChI=1S/C12H14N2O4S/c1-2-18-9(16)5-3-4-8(15)11-10-7(6-19-11)13-12(17)14-10/h6H,2-5H2,1H3,(H2,13,14,17)
InChIKeyAEQOFIUYCALBKP-UHFFFAOYSA-N
XLogP1.83
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 21286944) is ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is CCOC(=O)CCCC(=O)c1scc2[nH]c(=O)[nH]c12.
What is the InChIKey of ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is AEQOFIUYCALBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-18-9(16)5-3-4-8(15)11-10-7(6-19-11)13-12(17)14-10/h6H,2-5H2,1H3,(H2,13,14,17).
What are the key properties of ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate?
ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 282.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-5-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 21286944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).