ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

C16H20N2O3S2 — CID 4773686

IUPACethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1CC(C)C
InChIInChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyFJLVBIIMCKCLBY-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.24
Rot. Bonds6

About ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 4773686) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID4773686
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1CC(C)C
InChIInChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyFJLVBIIMCKCLBY-UHFFFAOYSA-N
XLogP3.24
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 4773686) is ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1CC(C)C.
What is the InChIKey of ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is FJLVBIIMCKCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-4-21-14(19)10-23-16-17-13(8-12-6-5-7-22-12)15(20)18(16)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 352.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-methylpropyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4773686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).