ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate

C21H23N3O5S — CID 3966276

IUPACethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)sc(C)c1C
InChIInChI=1S/C21H23N3O5S/c1-5-29-18(26)16-12(2)13(3)30-17(16)22-15(25)11-24-19(27)21(4,23-20(24)28)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyQUNXCQLHSJJXIF-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 3966276) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID3966276
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)sc(C)c1C
InChIInChI=1S/C21H23N3O5S/c1-5-29-18(26)16-12(2)13(3)30-17(16)22-15(25)11-24-19(27)21(4,23-20(24)28)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H,22,25)(H,23,28)
InChIKeyQUNXCQLHSJJXIF-UHFFFAOYSA-N
XLogP2.95
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
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 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 3966276) is ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QUNXCQLHSJJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-5-29-18(26)16-12(2)13(3)30-17(16)22-15(25)11-24-19(27)21(4,23-20(24)28)14-9-7-6-8-10-14/h6-10H,5,11H2,1-4H3,(H,22,25)(H,23,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3966276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).