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

C21H26FNO3S — CID 46094911

IUPACethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H26FNO3S/c1-6-26-20(25)16-11-17(13(2)12-21(3,4)5)27-19(16)23-18(24)14-8-7-9-15(22)10-14/h7-11,13H,6,12H2,1-5H3,(H,23,24)
InChIKeyMEIQKNCXFNFPIG-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.86
Rot. Bonds6

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

ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 46094911) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
PubChem CID46094911
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Nameethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H26FNO3S/c1-6-26-20(25)16-11-17(13(2)12-21(3,4)5)27-19(16)23-18(24)14-8-7-9-15(22)10-14/h7-11,13H,6,12H2,1-5H3,(H,23,24)
InChIKeyMEIQKNCXFNFPIG-UHFFFAOYSA-N
XLogP5.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
CID 92761229
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 92761468
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094709
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 5-chloro-4-[(3-fluorobenzoyl)amino]-2-methoxybenzoate
CID 19229022
ethyl 2-[(3-hydroxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616683
ethyl 2-[(2-fluorobenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086650
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 78779030

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate (CID 46094911) is ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(C(C)CC(C)(C)C)sc1NC(=O)c1cccc(F)c1.
What is the InChIKey of ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is MEIQKNCXFNFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-6-26-20(25)16-11-17(13(2)12-21(3,4)5)27-19(16)23-18(24)14-8-7-9-15(22)10-14/h7-11,13H,6,12H2,1-5H3,(H,23,24).
What are the key properties of ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 46094911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).