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

C14H19NO5S — CID 873752

IUPACdimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C14H19NO5S/c1-7(2)6-9(16)15-12-10(13(17)19-4)8(3)11(21-12)14(18)20-5/h7H,6H2,1-5H3,(H,15,16)
InChIKeySAHSVHUUNSYLFQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.61
Rot. Bonds5

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

dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 873752) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
PubChem CID873752
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namedimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C
InChIInChI=1S/C14H19NO5S/c1-7(2)6-9(16)15-12-10(13(17)19-4)8(3)11(21-12)14(18)20-5/h7H,6H2,1-5H3,(H,15,16)
InChIKeySAHSVHUUNSYLFQ-UHFFFAOYSA-N
XLogP2.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.61
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-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate (CID 873752) is dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CC(C)C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is SAHSVHUUNSYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-7(2)6-9(16)15-12-10(13(17)19-4)8(3)11(21-12)14(18)20-5/h7H,6H2,1-5H3,(H,15,16).
What are the key properties of dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(3-methylbutanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 873752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).