ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate

C23H18F4N2O4S — CID 2254211

IUPACethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H18F4N2O4S/c1-3-33-22(32)17-12(2)18(20(31)28-16-6-4-5-14(11-16)23(25,26)27)34-21(17)29-19(30)13-7-9-15(24)10-8-13/h4-11H,3H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXXYIJVVPSAOLPQ-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.90
Rot. Bonds6

About ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate

ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (PubChem CID 2254211) has the molecular formula C23H18F4N2O4S and a molecular weight of 494.47 g/mol. Its IUPAC name is ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
PubChem CID2254211
Molecular FormulaC23H18F4N2O4S
Molecular Weight494.47 g/mol
Exact Mass494.09
IUPAC Nameethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H18F4N2O4S/c1-3-33-22(32)17-12(2)18(20(31)28-16-6-4-5-14(11-16)23(25,26)27)34-21(17)29-19(30)13-7-9-15(24)10-8-13/h4-11H,3H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyXXYIJVVPSAOLPQ-UHFFFAOYSA-N
XLogP5.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095
ethyl 5-(cyclopentylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 4128602
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (CID 2254211) is ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The InChIKey is XXYIJVVPSAOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O4S/c1-3-33-22(32)17-12(2)18(20(31)28-16-6-4-5-14(11-16)23(25,26)27)34-21(17)29-19(30)13-7-9-15(24)10-8-13/h4-11H,3H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate has a molecular weight of 494.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 2254211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).