ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

C17H22N2O3S2 — CID 4773733

IUPACethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2ccc(C)s2)C(=O)N1CC(C)C
InChIInChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3
InChIKeyWRYMYCJDWLROCC-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate

ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (PubChem CID 4773733) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
PubChem CID4773733
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Nameethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=NC(=Cc2ccc(C)s2)C(=O)N1CC(C)C
InChIInChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3
InChIKeyWRYMYCJDWLROCC-UHFFFAOYSA-N
XLogP3.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.55
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)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate (CID 4773733) is ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=NC(=Cc2ccc(C)s2)C(=O)N1CC(C)C.
What is the InChIKey of ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
The InChIKey is WRYMYCJDWLROCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-5-22-15(20)10-23-17-18-14(8-13-7-6-12(4)24-13)16(21)19(17)9-11(2)3/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate?
ethyl 2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate has a molecular weight of 366.51 g/mol, XLogP of 3.55, 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)-4-[(5-methylthiophen-2-yl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4773733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).