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

C22H16ClF3N2O4S — CID 3135261

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H16ClF3N2O4S/c1-11-16(21(31)32-2)20(28-18(29)12-6-8-14(23)9-7-12)33-17(11)19(30)27-15-5-3-4-13(10-15)22(24,25)26/h3-10H,1-2H3,(H,27,30)(H,28,29)
InChIKeyCMJBWLDMBNKZFB-UHFFFAOYSA-N
MW496.89 g/mol
LogP6.02
Rot. Bonds5

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

methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (PubChem CID 3135261) has the molecular formula C22H16ClF3N2O4S and a molecular weight of 496.89 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
PubChem CID3135261
Molecular FormulaC22H16ClF3N2O4S
Molecular Weight496.89 g/mol
Exact Mass496.05
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H16ClF3N2O4S/c1-11-16(21(31)32-2)20(28-18(29)12-6-8-14(23)9-7-12)33-17(11)19(30)27-15-5-3-4-13(10-15)22(24,25)26/h3-10H,1-2H3,(H,27,30)(H,28,29)
InChIKeyCMJBWLDMBNKZFB-UHFFFAOYSA-N
XLogP6.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.89
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130924
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate (CID 3135261) is methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
The InChIKey is CMJBWLDMBNKZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O4S/c1-11-16(21(31)32-2)20(28-18(29)12-6-8-14(23)9-7-12)33-17(11)19(30)27-15-5-3-4-13(10-15)22(24,25)26/h3-10H,1-2H3,(H,27,30)(H,28,29).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate?
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate has a molecular weight of 496.89 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 3135261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).