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

C16H15F2NO3S — CID 26902176

IUPACethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(F)cc(F)c2)sc(C)c1C
InChIInChI=1S/C16H15F2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)10-5-11(17)7-12(18)6-10/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyJOZIRVVLCOODFG-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.07
Rot. Bonds4

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

ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 26902176) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID26902176
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Nameethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(F)cc(F)c2)sc(C)c1C
InChIInChI=1S/C16H15F2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)10-5-11(17)7-12(18)6-10/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyJOZIRVVLCOODFG-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-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-[(5-iodothiophene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 79691498
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 18848768
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763
ethyl 2-[[3-(dimethylamino)benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902207
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 2-[(4-bromothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17020686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 26902176) is ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(F)cc(F)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JOZIRVVLCOODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)10-5-11(17)7-12(18)6-10/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(3,5-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-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 26902176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).