methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C21H16ClFN2O4S — CID 1071103

IUPACmethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H16ClFN2O4S/c1-11-16(21(28)29-2)20(25-18(26)12-3-7-14(23)8-4-12)30-17(11)19(27)24-15-9-5-13(22)6-10-15/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyPDGJHHFXSXKYJF-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.14
Rot. Bonds5

About methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 1071103) has the molecular formula C21H16ClFN2O4S and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID1071103
Molecular FormulaC21H16ClFN2O4S
Molecular Weight446.89 g/mol
Exact Mass446.05
IUPAC Namemethyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H16ClFN2O4S/c1-11-16(21(28)29-2)20(25-18(26)12-3-7-14(23)8-4-12)30-17(11)19(27)24-15-9-5-13(22)6-10-15/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyPDGJHHFXSXKYJF-UHFFFAOYSA-N
XLogP5.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130924
methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130970
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129160
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131038
methyl 5-[(4-chlorophenyl)carbamoyl]-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 2970386
methyl 5-[(4-fluorophenyl)carbamoyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1130899
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 1071103) is methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PDGJHHFXSXKYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O4S/c1-11-16(21(28)29-2)20(25-18(26)12-3-7-14(23)8-4-12)30-17(11)19(27)24-15-9-5-13(22)6-10-15/h3-10H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1071103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).