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

C18H22N2O3S2 — CID 4773726

IUPACethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C1CCCCC1
InChIInChI=1S/C18H22N2O3S2/c1-2-23-16(21)12-25-18-19-15(11-14-9-6-10-24-14)17(22)20(18)13-7-4-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3
InChIKeyZZGCVHBAYNCFAB-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.92
Rot. Bonds5

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

ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 4773726) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID4773726
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Nameethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C1CCCCC1
InChIInChI=1S/C18H22N2O3S2/c1-2-23-16(21)12-25-18-19-15(11-14-9-6-10-24-14)17(22)20(18)13-7-4-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3
InChIKeyZZGCVHBAYNCFAB-UHFFFAOYSA-N
XLogP3.92
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.92
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-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 4773726) is ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=NC(=Cc2cccs2)C(=O)N1C1CCCCC1.
What is the InChIKey of ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is ZZGCVHBAYNCFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-2-23-16(21)12-25-18-19-15(11-14-9-6-10-24-14)17(22)20(18)13-7-4-3-5-8-13/h6,9-11,13H,2-5,7-8,12H2,1H3.
What are the key properties of ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 378.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyclohexyl-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4773726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).