[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C20H14ClF3N2O5S — CID 46679594

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N2O5S/c1-10-7-16(26-18(28)14-3-2-6-30-14)32-17(10)19(29)31-9-15(27)25-13-5-4-11(21)8-12(13)20(22,23)24/h2-8H,9H2,1H3,(H,25,27)(H,26,28)
InChIKeyPGUYMDJSNNUXDU-UHFFFAOYSA-N
MW486.86 g/mol
LogP5.37
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 46679594) has the molecular formula C20H14ClF3N2O5S and a molecular weight of 486.86 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID46679594
Molecular FormulaC20H14ClF3N2O5S
Molecular Weight486.86 g/mol
Exact Mass486.03
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N2O5S/c1-10-7-16(26-18(28)14-3-2-6-30-14)32-17(10)19(29)31-9-15(27)25-13-5-4-11(21)8-12(13)20(22,23)24/h2-8H,9H2,1H3,(H,25,27)(H,26,28)
InChIKeyPGUYMDJSNNUXDU-UHFFFAOYSA-N
XLogP5.37
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(prop-2-enylamino)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 17404648
N-[5-[(5-chloro-2-methoxyphenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 34754518
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55521763
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 38374216
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
N-[5-[(1-amino-2-methylpropan-2-yl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 119522920
N-[4-methyl-5-[methyl(3,3,3-trifluoropropyl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 86833515
N-[5-[(2-chloro-4-methoxyphenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 86857844
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 43051168

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 46679594) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is PGUYMDJSNNUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O5S/c1-10-7-16(26-18(28)14-3-2-6-30-14)32-17(10)19(29)31-9-15(27)25-13-5-4-11(21)8-12(13)20(22,23)24/h2-8H,9H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 486.86 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 46679594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).