ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C21H17F2NO3S — CID 2383903

IUPACethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H17F2NO3S/c1-3-27-21(26)17-14(13-9-7-12(2)8-10-13)11-28-20(17)24-19(25)18-15(22)5-4-6-16(18)23/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyJCNPACLLFYOONS-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.43
Rot. Bonds5

About ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2383903) has the molecular formula C21H17F2NO3S and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2383903
Molecular FormulaC21H17F2NO3S
Molecular Weight401.43 g/mol
Exact Mass401.09
IUPAC Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C21H17F2NO3S/c1-3-27-21(26)17-14(13-9-7-12(2)8-10-13)11-28-20(17)24-19(25)18-15(22)5-4-6-16(18)23/h4-11H,3H2,1-2H3,(H,24,25)
InChIKeyJCNPACLLFYOONS-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
ethyl 2-[(2-methylfuran-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4172263
ethyl 4-(4-fluorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4199856
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2383903) is ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is JCNPACLLFYOONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO3S/c1-3-27-21(26)17-14(13-9-7-12(2)8-10-13)11-28-20(17)24-19(25)18-15(22)5-4-6-16(18)23/h4-11H,3H2,1-2H3,(H,24,25).
What are the key properties of ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2383903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).