ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate

C9H13NO4S — CID 89176401

IUPACethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(COOC)csc1N
InChIInChI=1S/C9H13NO4S/c1-3-13-9(11)7-6(4-14-12-2)5-15-8(7)10/h5H,3-4,10H2,1-2H3
InChIKeyZLNLDOVBHKAYMH-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate

ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate (PubChem CID 89176401) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate
PubChem CID89176401
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(COOC)csc1N
InChIInChI=1S/C9H13NO4S/c1-3-13-9(11)7-6(4-14-12-2)5-15-8(7)10/h5H,3-4,10H2,1-2H3
InChIKeyZLNLDOVBHKAYMH-UHFFFAOYSA-N
XLogP1.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(fluoromethyl)thiophene-3-carboxylate
CID 70892196
methyl 2-amino-4-(methoxymethyl)thiophene-3-carboxylate
CID 15889788
methyl 2-amino-4-propylthiophene-3-carboxylate
CID 10559922
ethyl 2-amino-4-cyclopropylthiophene-3-carboxylate;hydrochloride
CID 163326154
ethyl 2-amino-4-(3,3-difluorocyclobutyl)thiophene-3-carboxylate
CID 139391371
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
ethyl 2-[5-amino-4-(propan-2-ylcarbamoyl)thiophen-3-yl]acetate
CID 82056859
ethyl 2-amino-4-[3,4-bis(hydroxymethyl)phenyl]thiophene-3-carboxylate
CID 71076033
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
2-methylpropyl 2-amino-4-methylthiophene-3-carboxylate
CID 82056789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate (CID 89176401) is ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate is CCOC(=O)c1c(COOC)csc1N.
What is the InChIKey of ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate?
The InChIKey is ZLNLDOVBHKAYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-3-13-9(11)7-6(4-14-12-2)5-15-8(7)10/h5H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate?
ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(methylperoxymethyl)thiophene-3-carboxylate is sourced from PubChem (CID 89176401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).