ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

C19H21FN2O5S — CID 8553316

IUPACethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-3-26-19(25)15-13(16(18(24)22-2)28-17(15)21)10-27-14(23)9-6-11-4-7-12(20)8-5-11/h4-5,7-8H,3,6,9-10,21H2,1-2H3,(H,22,24)
InChIKeyNAPHJIUUGVDCPX-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.68
Rot. Bonds8

About ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8553316) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8553316
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Nameethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-3-26-19(25)15-13(16(18(24)22-2)28-17(15)21)10-27-14(23)9-6-11-4-7-12(20)8-5-11/h4-5,7-8H,3,6,9-10,21H2,1-2H3,(H,22,24)
InChIKeyNAPHJIUUGVDCPX-UHFFFAOYSA-N
XLogP2.68
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.68
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-(3-thiophen-3-ylpropanoyloxymethyl)thiophene-3-carboxylate
CID 8654775
ethyl 2-amino-4-[[2-(2-fluorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8661287
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
ethyl 2-amino-4-[[2-(2-chlorophenyl)acetyl]oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8632800
ethyl 2-amino-5-(methylcarbamoyl)-4-[(5-methylthiophene-2-carbonyl)oxymethyl]thiophene-3-carboxylate
CID 7837906
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
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368975
ethyl 2-amino-4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9349386
ethyl 2-amino-4-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9251066
ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8553316) is ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C(=O)NC)c1COC(=O)CCc1ccc(F)cc1.
What is the InChIKey of ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is NAPHJIUUGVDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-3-26-19(25)15-13(16(18(24)22-2)28-17(15)21)10-27-14(23)9-6-11-4-7-12(20)8-5-11/h4-5,7-8H,3,6,9-10,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-amino-4-[3-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 2.68, 8 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-(4-fluorophenyl)propanoyloxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8553316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).