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

C13H14N2O3S2 — CID 4127156

IUPACethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C
InChIInChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-20-13-14-10(12(17)15(13)2)7-9-5-4-6-19-9/h4-7H,3,8H2,1-2H3
InChIKeyUQBILDNXECCKBQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.21
Rot. Bonds4

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

ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 4127156) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID4127156
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Nameethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C
InChIInChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-20-13-14-10(12(17)15(13)2)7-9-5-4-6-19-9/h4-7H,3,8H2,1-2H3
InChIKeyUQBILDNXECCKBQ-UHFFFAOYSA-N
XLogP2.21
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.21
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-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 4127156) is ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C.
What is the InChIKey of ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is UQBILDNXECCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-3-18-11(16)8-20-13-14-10(12(17)15(13)2)7-9-5-4-6-19-9/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 310.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4127156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).