ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

C11H11Cl3N2O4S — CID 3552288

IUPACethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc(C(N)=O)c1C
InChIInChI=1S/C11H11Cl3N2O4S/c1-3-20-9(18)5-4(2)6(7(15)17)21-8(5)16-10(19)11(12,13)14/h3H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyZQUJLNPOLFXSFR-UHFFFAOYSA-N
MW373.65 g/mol
LogP2.64
Rot. Bonds4

About ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate

ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (PubChem CID 3552288) has the molecular formula C11H11Cl3N2O4S and a molecular weight of 373.65 g/mol. Its IUPAC name is ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
PubChem CID3552288
Molecular FormulaC11H11Cl3N2O4S
Molecular Weight373.65 g/mol
Exact Mass371.95
IUPAC Nameethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc(C(N)=O)c1C
InChIInChI=1S/C11H11Cl3N2O4S/c1-3-20-9(18)5-4(2)6(7(15)17)21-8(5)16-10(19)11(12,13)14/h3H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyZQUJLNPOLFXSFR-UHFFFAOYSA-N
XLogP2.64
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.65
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 5-(dimethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 4206476
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
ethyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 2931549
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate (CID 3552288) is ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is ZQUJLNPOLFXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O4S/c1-3-20-9(18)5-4(2)6(7(15)17)21-8(5)16-10(19)11(12,13)14/h3H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate?
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 373.65 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3552288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).