methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

C17H21N3O6S — CID 7837484

IUPACmethyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1C
InChIInChI=1S/C17H21N3O6S/c1-8(2)6-19-14(22)15(23)20(17(19)25)7-11(21)18-13-12(16(24)26-5)9(3)10(4)27-13/h8H,6-7H2,1-5H3,(H,18,21)
InChIKeyCSFZNJPZNFQLJP-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.54
Rot. Bonds6

About methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 7837484) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID7837484
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1C
InChIInChI=1S/C17H21N3O6S/c1-8(2)6-19-14(22)15(23)20(17(19)25)7-11(21)18-13-12(16(24)26-5)9(3)10(4)27-13/h8H,6-7H2,1-5H3,(H,18,21)
InChIKeyCSFZNJPZNFQLJP-UHFFFAOYSA-N
XLogP1.54
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.54
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 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 7837484) is methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CSFZNJPZNFQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-8(2)6-19-14(22)15(23)20(17(19)25)7-11(21)18-13-12(16(24)26-5)9(3)10(4)27-13/h8H,6-7H2,1-5H3,(H,18,21).
What are the key properties of methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7837484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).