ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C16H15F2NO3S — CID 78771957

IUPACethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1C
InChIInChI=1S/C16H15F2NO3S/c1-4-22-16(21)12-8(2)9(3)23-15(12)19-14(20)13-10(17)6-5-7-11(13)18/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyBCFNISHNEFPODP-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 78771957) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID78771957
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Nameethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1C
InChIInChI=1S/C16H15F2NO3S/c1-4-22-16(21)12-8(2)9(3)23-15(12)19-14(20)13-10(17)6-5-7-11(13)18/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyBCFNISHNEFPODP-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 4,5-dimethyl-2-(1H-pyrrole-2-carbonylamino)thiophene-3-carboxylate
CID 43406883
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9099189
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 28693708
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030
ethyl 4,5-dimethyl-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 17475562
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 78771957) is ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1C.
What is the InChIKey of ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BCFNISHNEFPODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c1-4-22-16(21)12-8(2)9(3)23-15(12)19-14(20)13-10(17)6-5-7-11(13)18/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 4.07, 4 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 78771957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).