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

C17H17FN2O5S — CID 8612322

IUPACethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1cccc(F)c1
InChIInChI=1S/C17H17FN2O5S/c1-3-24-17(23)12-11(13(15(21)20-2)26-14(12)19)8-25-16(22)9-5-4-6-10(18)7-9/h4-7H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyZBHUBOPCHCRCRR-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.36
Rot. Bonds6

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

ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8612322) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8612322
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Nameethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1cccc(F)c1
InChIInChI=1S/C17H17FN2O5S/c1-3-24-17(23)12-11(13(15(21)20-2)26-14(12)19)8-25-16(22)9-5-4-6-10(18)7-9/h4-7H,3,8,19H2,1-2H3,(H,20,21)
InChIKeyZBHUBOPCHCRCRR-UHFFFAOYSA-N
XLogP2.36
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8553316
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
ethyl 2-amino-5-(methylcarbamoyl)-4-[[2-(3-methylphenoxy)acetyl]oxymethyl]thiophene-3-carboxylate
CID 8910656
ethyl 2-amino-5-(methylcarbamoyl)-4-[[(2S)-2-phenylbutanoyl]oxymethyl]thiophene-3-carboxylate
CID 8753998
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368975
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8612322) is ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is ZBHUBOPCHCRCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-3-24-17(23)12-11(13(15(21)20-2)26-14(12)19)8-25-16(22)9-5-4-6-10(18)7-9/h4-7H,3,8,19H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8612322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).