methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C21H15Cl3N2O4S — CID 17061495

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H15Cl3N2O4S/c1-10-16(21(29)30-2)20(26-18(27)11-3-5-12(22)6-4-11)31-17(10)19(28)25-15-9-13(23)7-8-14(15)24/h3-9H,1-2H3,(H,25,28)(H,26,27)
InChIKeyLFFHDUVJDLJRGF-UHFFFAOYSA-N
MW497.79 g/mol
LogP6.31
Rot. Bonds5

About methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17061495) has the molecular formula C21H15Cl3N2O4S and a molecular weight of 497.79 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17061495
Molecular FormulaC21H15Cl3N2O4S
Molecular Weight497.79 g/mol
Exact Mass495.98
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C21H15Cl3N2O4S/c1-10-16(21(29)30-2)20(26-18(27)11-3-5-12(22)6-4-11)31-17(10)19(28)25-15-9-13(23)7-8-14(15)24/h3-9H,1-2H3,(H,25,28)(H,26,27)
InChIKeyLFFHDUVJDLJRGF-UHFFFAOYSA-N
XLogP6.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.79
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 17064254
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068
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 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3135343
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130924
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064937
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110
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]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17061495) is methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is LFFHDUVJDLJRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O4S/c1-10-16(21(29)30-2)20(26-18(27)11-3-5-12(22)6-4-11)31-17(10)19(28)25-15-9-13(23)7-8-14(15)24/h3-9H,1-2H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 497.79 g/mol, XLogP of 6.31, 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]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17061495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).