ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate

C23H28N2O5S — CID 171773782

IUPACethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3cc(C)cs3)C2=O)cc1C
InChIInChI=1S/C23H28N2O5S/c1-7-29-21(27)23(5,6)30-20-15(3)9-17(10-16(20)4)11-24-18(26)12-25(22(24)28)19-8-14(2)13-31-19/h8-10,13H,7,11-12H2,1-6H3
InChIKeyBRLWZTOMSNXJTM-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate (PubChem CID 171773782) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
PubChem CID171773782
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Nameethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3cc(C)cs3)C2=O)cc1C
InChIInChI=1S/C23H28N2O5S/c1-7-29-21(27)23(5,6)30-20-15(3)9-17(10-16(20)4)11-24-18(26)12-25(22(24)28)19-8-14(2)13-31-19/h8-10,13H,7,11-12H2,1-6H3
InChIKeyBRLWZTOMSNXJTM-UHFFFAOYSA-N
XLogP4.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate (CID 171773782) is ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN2C(=O)CN(c3cc(C)cs3)C2=O)cc1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is BRLWZTOMSNXJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-7-29-21(27)23(5,6)30-20-15(3)9-17(10-16(20)4)11-24-18(26)12-25(22(24)28)19-8-14(2)13-31-19/h8-10,13H,7,11-12H2,1-6H3.
What are the key properties of ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 444.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-[[3-(4-methylthiophen-2-yl)-2,5-dioxoimidazolidin-1-yl]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 171773782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).