dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate

C13H17NO5S — CID 662211

IUPACdimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15)
InChIKeyOGDBHXICSMDODK-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.22
Rot. Bonds4

About dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 662211) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID662211
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namedimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15)
InChIKeyOGDBHXICSMDODK-UHFFFAOYSA-N
XLogP2.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate (CID 662211) is dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(C)C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is OGDBHXICSMDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-6(2)10(15)14-11-8(12(16)18-4)7(3)9(20-11)13(17)19-5/h6H,1-5H3,(H,14,15).
What are the key properties of dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(2-methylpropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).