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

C21H16Cl2N2O4S — CID 17061110

IUPACmethyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C21H16Cl2N2O4S/c1-11-15(21(28)29-2)20(25-18(26)12-7-4-3-5-8-12)30-17(11)19(27)24-14-10-6-9-13(22)16(14)23/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyPWXDRWFQMDUTPL-UHFFFAOYSA-N
MW463.34 g/mol
LogP5.65
Rot. Bonds5

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

methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 17061110) has the molecular formula C21H16Cl2N2O4S and a molecular weight of 463.34 g/mol. Its IUPAC name is methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID17061110
Molecular FormulaC21H16Cl2N2O4S
Molecular Weight463.34 g/mol
Exact Mass462.02
IUPAC Namemethyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C21H16Cl2N2O4S/c1-11-15(21(28)29-2)20(25-18(26)12-7-4-3-5-8-12)30-17(11)19(27)24-14-10-6-9-13(22)16(14)23/h3-10H,1-2H3,(H,24,27)(H,25,26)
InChIKeyPWXDRWFQMDUTPL-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 5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 3135343
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
methyl 2-acetamido-5-[(3-chloro-2-methylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1129121
methyl 5-[(2,3-dichlorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 17061949
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
methyl 2-[(4-chlorobenzoyl)amino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061495
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
methyl 2-[(3-methoxybenzoyl)amino]-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071062
methyl 5-[(2-fluorophenyl)carbamoyl]-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1015054
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17063966
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 17061110) is methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)Nc2cccc(Cl)c2Cl)c1C.
What is the InChIKey of methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is PWXDRWFQMDUTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4S/c1-11-15(21(28)29-2)20(25-18(26)12-7-4-3-5-8-12)30-17(11)19(27)24-14-10-6-9-13(22)16(14)23/h3-10H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate 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 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17061110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).