2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate

C12H17NO4S — CID 611242

IUPAC2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(N)sc(C(=O)OCC)c1C
InChIInChI=1S/C12H17NO4S/c1-4-6-17-11(14)8-7(3)9(18-10(8)13)12(15)16-5-2/h4-6,13H2,1-3H3
InChIKeyXETZILRZRLFFIY-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.38
Rot. Bonds5

About 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate (PubChem CID 611242) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
PubChem CID611242
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(N)sc(C(=O)OCC)c1C
InChIInChI=1S/C12H17NO4S/c1-4-6-17-11(14)8-7(3)9(18-10(8)13)12(15)16-5-2/h4-6,13H2,1-3H3
InChIKeyXETZILRZRLFFIY-UHFFFAOYSA-N
XLogP2.38
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate (CID 611242) is 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(N)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is XETZILRZRLFFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-6-17-11(14)8-7(3)9(18-10(8)13)12(15)16-5-2/h4-6,13H2,1-3H3.
What are the key properties of 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-amino-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 611242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).