ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate

C21H25F2NO3S — CID 46094910

IUPACethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2NO3S/c1-6-27-20(26)14-10-17(12(2)11-21(3,4)5)28-19(14)24-18(25)13-7-8-15(22)16(23)9-13/h7-10,12H,6,11H2,1-5H3,(H,24,25)
InChIKeyMAQKWDRIAVQXGC-UHFFFAOYSA-N
MW409.50 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate

ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate (PubChem CID 46094910) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
PubChem CID46094910
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC Nameethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H25F2NO3S/c1-6-27-20(26)14-10-17(12(2)11-21(3,4)5)28-19(14)24-18(25)13-7-8-15(22)16(23)9-13/h7-10,12H,6,11H2,1-5H3,(H,24,25)
InChIKeyMAQKWDRIAVQXGC-UHFFFAOYSA-N
XLogP5.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
CID 92761229
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094709
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 92761468
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
2-[(3,4-difluorobenzoyl)amino]-5-propan-2-ylthiophene-3-carboxamide
CID 35282758
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-[(3,4-difluorobenzoyl)amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43949958

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate (CID 46094910) is ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
The InChIKey is MAQKWDRIAVQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-6-27-20(26)14-10-17(12(2)11-21(3,4)5)28-19(14)24-18(25)13-7-8-15(22)16(23)9-13/h7-10,12H,6,11H2,1-5H3,(H,24,25).
What are the key properties of ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate?
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 46094910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).