ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate

C8H12N2O3S — CID 130024093

IUPACethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC2CSCC21
InChIInChI=1S/C8H12N2O3S/c1-2-13-8(12)10-6-4-14-3-5(6)9-7(10)11/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyJUQBNRFYRAEVBF-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.65
Rot. Bonds1

About ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate

ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate (PubChem CID 130024093) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
PubChem CID130024093
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC2CSCC21
InChIInChI=1S/C8H12N2O3S/c1-2-13-8(12)10-6-4-14-3-5(6)9-7(10)11/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyJUQBNRFYRAEVBF-UHFFFAOYSA-N
XLogP0.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The IUPAC name of ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate (CID 130024093) is ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate is CCOC(=O)N1C(=O)NC2CSCC21.
What is the InChIKey of ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
The InChIKey is JUQBNRFYRAEVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-13-8(12)10-6-4-14-3-5(6)9-7(10)11/h5-6H,2-4H2,1H3,(H,9,11).
What are the key properties of ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate?
ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate has a molecular weight of 216.26 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-3-carboxylate is sourced from PubChem (CID 130024093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).