methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H21N3O6S — CID 7738294

IUPACmethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C1=O
InChIInChI=1S/C17H21N3O6S/c1-5-6-7-19-14(22)15(23)20(17(19)25)8-11(21)18-13-12(16(24)26-4)9(2)10(3)27-13/h5-8H2,1-4H3,(H,18,21)
InChIKeyZZQXSQFNYQQRSB-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.68
Rot. Bonds7

About methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7738294) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7738294
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C1=O
InChIInChI=1S/C17H21N3O6S/c1-5-6-7-19-14(22)15(23)20(17(19)25)8-11(21)18-13-12(16(24)26-4)9(2)10(3)27-13/h5-8H2,1-4H3,(H,18,21)
InChIKeyZZQXSQFNYQQRSB-UHFFFAOYSA-N
XLogP1.68
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 7738294) is methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCCN1C(=O)C(=O)N(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C1=O.
What is the InChIKey of methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZZQXSQFNYQQRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-5-6-7-19-14(22)15(23)20(17(19)25)8-11(21)18-13-12(16(24)26-4)9(2)10(3)27-13/h5-8H2,1-4H3,(H,18,21).
What are the key properties of methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7738294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).