methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate

C21H16Cl2N2O4S — CID 4850828

IUPACmethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1sccc1C
InChIInChI=1S/C21H16Cl2N2O4S/c1-11-7-8-30-18(11)20(27)24-16-9-12(3-5-14(16)21(28)29-2)19(26)25-17-10-13(22)4-6-15(17)23/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyOYVXGZXOFVFXBF-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.65
Rot. Bonds5

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

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate (PubChem CID 4850828) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
PubChem CID4850828
Molecular FormulaC21H16Cl2N2O4S
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Namemethyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1sccc1C
InChIInChI=1S/C21H16Cl2N2O4S/c1-11-7-8-30-18(11)20(27)24-16-9-12(3-5-14(16)21(28)29-2)19(26)25-17-10-13(22)4-6-15(17)23/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyOYVXGZXOFVFXBF-UHFFFAOYSA-N
XLogP5.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.34
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
methyl 2-[(5-bromofuran-2-carbonyl)amino]-4-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 171985742
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
N-(5-amino-2-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 43548778
N-(5-bromo-2-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 55133221
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate (CID 4850828) is methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1sccc1C.
What is the InChIKey of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate?
The InChIKey is OYVXGZXOFVFXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-11-7-8-30-18(11)20(27)24-16-9-12(3-5-14(16)21(28)29-2)19(26)25-17-10-13(22)4-6-15(17)23/h3-10H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate?
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate has a molecular weight of 463.34 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[(3-methylthiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 4850828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).