ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate

C19H22N2O6S — CID 8910656

IUPACethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)COc1cccc(C)c1
InChIInChI=1S/C19H22N2O6S/c1-4-25-19(24)15-13(16(18(23)21-3)28-17(15)20)9-27-14(22)10-26-12-7-5-6-11(2)8-12/h5-8H,4,9-10,20H2,1-3H3,(H,21,23)
InChIKeyHBUUFZYFPKFYRG-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.30
Rot. Bonds8

About ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate

ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate (PubChem CID 8910656) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
PubChem CID8910656
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)COc1cccc(C)c1
InChIInChI=1S/C19H22N2O6S/c1-4-25-19(24)15-13(16(18(23)21-3)28-17(15)20)9-27-14(22)10-26-12-7-5-6-11(2)8-12/h5-8H,4,9-10,20H2,1-3H3,(H,21,23)
InChIKeyHBUUFZYFPKFYRG-UHFFFAOYSA-N
XLogP2.30
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 41466445
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
dimethyl 5-amino-3-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7234910
propyl 2-(3-methylphenoxy)acetate
CID 78907736
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate (CID 8910656) is ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)COc1cccc(C)c1.
What is the InChIKey of ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate?
The InChIKey is HBUUFZYFPKFYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-25-19(24)15-13(16(18(23)21-3)28-17(15)20)9-27-14(22)10-26-12-7-5-6-11(2)8-12/h5-8H,4,9-10,20H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate?
ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate is sourced from PubChem (CID 8910656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).