ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate

C7H9NO2S — CID 58119897

IUPACethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate
SMILES[2H]c1sc(N)c(C(=O)OCC)c1[2H]
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3/i3D,4D
InChIKeyMKJQYFVTEPGXIE-NMQOAUCRSA-N
MW173.23 g/mol
LogP1.51
Rot. Bonds2

About ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate

ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate (PubChem CID 58119897) has the molecular formula C7H9NO2S and a molecular weight of 173.23 g/mol. Its IUPAC name is ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate
PubChem CID58119897
Molecular FormulaC7H9NO2S
Molecular Weight173.23 g/mol
Exact Mass173.05
IUPAC Nameethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate
SMILES[2H]c1sc(N)c(C(=O)OCC)c1[2H]
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3/i3D,4D
InChIKeyMKJQYFVTEPGXIE-NMQOAUCRSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4082907
tetraethyl pentacene-2,3,9,10-tetracarboxylate
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ethyl 4-ethyl-5-methylthiophene-3-carboxylate
CID 114748154
ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate (CID 58119897) is ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate is [2H]c1sc(N)c(C(=O)OCC)c1[2H].
What is the InChIKey of ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate?
The InChIKey is MKJQYFVTEPGXIE-NMQOAUCRSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-10-7(9)5-3-4-11-6(5)8/h3-4H,2,8H2,1H3/i3D,4D.
What are the key properties of ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate?
ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate has a molecular weight of 173.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4,5-dideuteriothiophene-3-carboxylate is sourced from PubChem (CID 58119897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).