ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate

C24H24F2N2O4S — CID 171390163

IUPACethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(N)cc2)c1C
InChIInChI=1S/C24H24F2N2O4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(27)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13,27H2,1-3H3
InChIKeyFUQXHUMQUZMYRK-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.92
Rot. Bonds7

About ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate

ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate (PubChem CID 171390163) has the molecular formula C24H24F2N2O4S and a molecular weight of 474.53 g/mol. Its IUPAC name is ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
PubChem CID171390163
Molecular FormulaC24H24F2N2O4S
Molecular Weight474.53 g/mol
Exact Mass474.14
IUPAC Nameethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(N)cc2)c1C
InChIInChI=1S/C24H24F2N2O4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(27)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13,27H2,1-3H3
InChIKeyFUQXHUMQUZMYRK-UHFFFAOYSA-N
XLogP5.92
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-5-[4-(methoxycarbamoylamino)phenyl]-4-methylthiophene-3-carboxylate
CID 172559408
ethyl 2-[acetyl-[(2,6-difluorophenyl)methyl]amino]-4-(methylaminomethyl)-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 170568314
ethyl 5-bromo-2-[ethoxycarbonyl-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]amino]-4-(methylaminomethyl)thiophene-3-carboxylate
CID 166067641
ethyl N-[3-[[5-(difluoromethoxy)-2-pyridinyl]carbamoyl]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophen-2-yl]-N-[(2,6-difluorophenyl)methyl]carbamate
CID 162514303
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-3-[[6-[methyl(methylsulfonyl)amino]-2-pyridinyl]carbamoyl]-5-(4-nitrophenyl)thiophen-2-yl]carbamate
CID 163230532
ethyl 2-[(2,6-difluorophenyl)methyl-methylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate;2,2,2-trifluoroacetaldehyde
CID 170568326
ethyl 2,6-difluorobenzoate
CID 519631
ethyl N-[(2,6-difluorophenyl)methyl]-N-[4-[(dimethylamino)methyl]-5-(4-nitrophenyl)-3-[[6-(oxetan-3-ylmethoxy)-3-pyridinyl]carbamoyl]thiophen-2-yl]carbamate
CID 163230503
ethyl 2-[(2,5-difluorophenyl)methyl-propoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 175675347
5-(4-aminophenyl)-4-[[benzyl(methyl)amino]methyl]-N-[(2,6-difluorophenyl)methyl]-N,3-dimethylthiophen-2-amine
CID 20692001
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate (CID 171390163) is ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(N)cc2)c1C.
What is the InChIKey of ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is FUQXHUMQUZMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(27)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13,27H2,1-3H3.
What are the key properties of ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-aminophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 171390163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).