2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate

C12H15NO6S — CID 1246494

IUPAC2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C12H15NO6S/c1-5-19-11(15)8-6(2)7(10(14)17-3)9(20-8)13-12(16)18-4/h5H2,1-4H3,(H,13,16)
InChIKeyWLDBUIYTNRPQRJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.20
Rot. Bonds4

About 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1246494) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID1246494
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C
InChIInChI=1S/C12H15NO6S/c1-5-19-11(15)8-6(2)7(10(14)17-3)9(20-8)13-12(16)18-4/h5H2,1-4H3,(H,13,16)
InChIKeyWLDBUIYTNRPQRJ-UHFFFAOYSA-N
XLogP2.20
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate (CID 1246494) is 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)OC)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is WLDBUIYTNRPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-5-19-11(15)8-6(2)7(10(14)17-3)9(20-8)13-12(16)18-4/h5H2,1-4H3,(H,13,16).
What are the key properties of 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-(methoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1246494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).