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

C22H19ClN2O4S — CID 1130983

IUPACmethyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C22H19ClN2O4S/c1-12-6-4-9-16(10-12)24-20(27)18-13(2)17(22(28)29-3)21(30-18)25-19(26)14-7-5-8-15(23)11-14/h4-11H,1-3H3,(H,24,27)(H,25,26)
InChIKeyUHIAHKMVXIJSFO-UHFFFAOYSA-N
MW442.92 g/mol
LogP5.31
Rot. Bonds5

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

methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (PubChem CID 1130983) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
PubChem CID1130983
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Namemethyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(C)c2)c1C
InChIInChI=1S/C22H19ClN2O4S/c1-12-6-4-9-16(10-12)24-20(27)18-13(2)17(22(28)29-3)21(30-18)25-19(26)14-7-5-8-15(23)11-14/h4-11H,1-3H3,(H,24,27)(H,25,26)
InChIKeyUHIAHKMVXIJSFO-UHFFFAOYSA-N
XLogP5.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(3-methoxyphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1130945
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1130815
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
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
methyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1129124
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-4-methyl-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3132453
methyl 2-[(3-chlorobenzoyl)amino]-5-(dipropylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1130823
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 3141699
methyl 2-[(3,5-dinitrobenzoyl)amino]-4-methyl-5-[(3-nitrophenyl)carbamoyl]thiophene-3-carboxylate
CID 17063875

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate (CID 1130983) is methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C(=O)Nc2cccc(C)c2)c1C.
What is the InChIKey of methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
The InChIKey is UHIAHKMVXIJSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-12-6-4-9-16(10-12)24-20(27)18-13(2)17(22(28)29-3)21(30-18)25-19(26)14-7-5-8-15(23)11-14/h4-11H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate?
methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate is sourced from PubChem (CID 1130983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).