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

C23H21ClN2O4S — CID 3135343

IUPACmethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C23H21ClN2O4S/c1-12-8-10-15(11-9-12)20(27)26-22-18(23(29)30-4)14(3)19(31-22)21(28)25-17-7-5-6-16(24)13(17)2/h5-11H,1-4H3,(H,25,28)(H,26,27)
InChIKeyDNKPDOTWMAGAHN-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.62
Rot. Bonds5

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

methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 3135343) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID3135343
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Namemethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C
InChIInChI=1S/C23H21ClN2O4S/c1-12-8-10-15(11-9-12)20(27)26-22-18(23(29)30-4)14(3)19(31-22)21(28)25-17-7-5-6-16(24)13(17)2/h5-11H,1-4H3,(H,25,28)(H,26,27)
InChIKeyDNKPDOTWMAGAHN-UHFFFAOYSA-N
XLogP5.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-acetamido-5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1129121
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064008
methyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130924
methyl 2-[(4-chlorobenzoyl)amino]-5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methylthiophene-3-carboxylate
CID 3141635
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
methyl 5-(cyclohexylcarbamoyl)-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1131009
methyl 2-[(4-methoxybenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 1131035
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate (CID 3135343) is methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)Nc2cccc(Cl)c2C)c1C.
What is the InChIKey of methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is DNKPDOTWMAGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-12-8-10-15(11-9-12)20(27)26-22-18(23(29)30-4)14(3)19(31-22)21(28)25-17-7-5-6-16(24)13(17)2/h5-11H,1-4H3,(H,25,28)(H,26,27).
What are the key properties of methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate?
methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3135343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).