ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate

C20H21FN2O6S — CID 166217152

IUPACethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(C)c2cccc(F)c2)sc(C(N)=O)c1C
InChIInChI=1S/C20H21FN2O6S/c1-4-28-20(27)15-11(3)16(17(22)25)30-18(15)23-14(24)9-29-19(26)10(2)12-6-5-7-13(21)8-12/h5-8,10H,4,9H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyGFBOBRMWUNMYNA-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.76
Rot. Bonds8

About ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 166217152) has the molecular formula C20H21FN2O6S and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID166217152
Molecular FormulaC20H21FN2O6S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Nameethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(C)c2cccc(F)c2)sc(C(N)=O)c1C
InChIInChI=1S/C20H21FN2O6S/c1-4-28-20(27)15-11(3)16(17(22)25)30-18(15)23-14(24)9-29-19(26)10(2)12-6-5-7-13(21)8-12/h5-8,10H,4,9H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyGFBOBRMWUNMYNA-UHFFFAOYSA-N
XLogP2.76
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17063749
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
ethyl 2-[[2-(4-bromo-2-methoxybenzoyl)oxyacetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 167807859
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 4844262
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(3-chlorophenyl)methyl]azanium
CID 8000451
ethyl 2-[[2-[(2R)-2-hydroxy-2-phenylacetyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7821473
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 9098956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 166217152) is ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C(C)c2cccc(F)c2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is GFBOBRMWUNMYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S/c1-4-28-20(27)15-11(3)16(17(22)25)30-18(15)23-14(24)9-29-19(26)10(2)12-6-5-7-13(21)8-12/h5-8,10H,4,9H2,1-3H3,(H2,22,25)(H,23,24).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 166217152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).