methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate

C22H18Cl2N2O4S — CID 1130815

IUPACmethyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C22H18Cl2N2O4S/c1-11-5-4-6-14(9-11)25-20(28)18-12(2)17(22(29)30-3)21(31-18)26-19(27)15-8-7-13(23)10-16(15)24/h4-10H,1-3H3,(H,25,28)(H,26,27)
InChIKeyQRVPNJRCEPKXQG-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.96
Rot. Bonds5

About methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate

methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (PubChem CID 1130815) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
PubChem CID1130815
Molecular FormulaC22H18Cl2N2O4S
Molecular Weight477.37 g/mol
Exact Mass476.04
IUPAC Namemethyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C22H18Cl2N2O4S/c1-11-5-4-6-14(9-11)25-20(28)18-12(2)17(22(29)30-3)21(31-18)26-19(27)15-8-7-13(23)10-16(15)24/h4-10H,1-3H3,(H,25,28)(H,26,27)
InChIKeyQRVPNJRCEPKXQG-UHFFFAOYSA-N
XLogP5.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130983
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3141699
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 5-[(3-chlorophenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1015049
methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130924
methyl 5-[(3-methoxyphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1130945
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061365
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1131174
methyl 5-[(3,5-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1130941

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (CID 1130815) is methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc(C(=O)Nc2cccc(C)c2)c1C.
What is the InChIKey of methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The InChIKey is QRVPNJRCEPKXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-11-5-4-6-14(9-11)25-20(28)18-12(2)17(22(29)30-3)21(31-18)26-19(27)15-8-7-13(23)10-16(15)24/h4-10H,1-3H3,(H,25,28)(H,26,27).
What are the key properties of methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate has a molecular weight of 477.37 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 1130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).