methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate

C21H17NO4S — CID 982691

IUPACmethyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17NO4S/c1-13-16(21(25)26-2)20(22-19(24)15-11-7-4-8-12-15)27-18(13)17(23)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24)
InChIKeyRYLQZQIWNKAVGJ-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate

methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate (PubChem CID 982691) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
PubChem CID982691
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Namemethyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C
InChIInChI=1S/C21H17NO4S/c1-13-16(21(25)26-2)20(22-19(24)15-11-7-4-8-12-15)27-18(13)17(23)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24)
InChIKeyRYLQZQIWNKAVGJ-UHFFFAOYSA-N
XLogP4.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 2-benzamido-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1131031
methyl 2-benzamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071066
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
dimethyl 5-[(2-benzamidoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28694131
methyl 2-benzamido-5-[(2,3-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061110
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate (CID 982691) is methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)sc(C(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate?
The InChIKey is RYLQZQIWNKAVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-13-16(21(25)26-2)20(22-19(24)15-11-7-4-8-12-15)27-18(13)17(23)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,22,24).
What are the key properties of methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate?
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 982691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).