2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate

C11H16N2O4S — CID 103420166

IUPAC2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C11H16N2O4S/c1-5-17-11(15)8-7(12)6(10(14)16-4)9(18-8)13(2)3/h5,12H2,1-4H3
InChIKeyJAVVNQLSZRCBBN-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.36
Rot. Bonds4

About 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate (PubChem CID 103420166) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
PubChem CID103420166
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N(C)C)c(C(=O)OC)c1N
InChIInChI=1S/C11H16N2O4S/c1-5-17-11(15)8-7(12)6(10(14)16-4)9(18-8)13(2)3/h5,12H2,1-4H3
InChIKeyJAVVNQLSZRCBBN-UHFFFAOYSA-N
XLogP1.36
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-2-(dimethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103420209
ethyl 4-amino-2-(dimethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103420145
methyl 4-amino-2-(dimethylamino)-5-(2-methylpropanoyl)thiophene-3-carboxylate
CID 103420280
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
CID 103420391
ethyl 3-amino-5-(diethylamino)-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103419240
2-O-ethyl 4-O-methyl 3-amino-5-ethylsulfanylthiophene-2,4-dicarboxylate
CID 103417394
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
methyl 3-amino-5-[ethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103420870
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103422230
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
methyl 4-amino-2-[methyl(2,2,2-trifluoroethyl)amino]-5-propanoylthiophene-3-carboxylate
CID 103509440

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate (CID 103420166) is 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N(C)C)c(C(=O)OC)c1N.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate?
The InChIKey is JAVVNQLSZRCBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-5-17-11(15)8-7(12)6(10(14)16-4)9(18-8)13(2)3/h5,12H2,1-4H3.
What are the key properties of 2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate has a molecular weight of 272.33 g/mol, XLogP of 1.36, 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 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103420166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).