methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C17H19NO3S — CID 7287254

IUPACmethyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2C)sc(C)c1C
InChIInChI=1S/C17H19NO3S/c1-9-6-7-13(10(2)8-9)15(19)18-16-14(17(20)21-5)11(3)12(4)22-16/h6-8H,1-5H3,(H,18,19)
InChIKeyRZTIMPZHBXMOAF-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.02
Rot. Bonds3

About methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 7287254) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID7287254
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(C)cc2C)sc(C)c1C
InChIInChI=1S/C17H19NO3S/c1-9-6-7-13(10(2)8-9)15(19)18-16-14(17(20)21-5)11(3)12(4)22-16/h6-8H,1-5H3,(H,18,19)
InChIKeyRZTIMPZHBXMOAF-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-fluoro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 33075863
methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16566495
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16649201
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19675197
dimethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 7588766
methyl 4,5-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7287248
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2200319
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
methyl 2-[(5-aminofuran-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 82344409
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
methyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 1131520

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 7287254) is methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(C)cc2C)sc(C)c1C.
What is the InChIKey of methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is RZTIMPZHBXMOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-9-6-7-13(10(2)8-9)15(19)18-16-14(17(20)21-5)11(3)12(4)22-16/h6-8H,1-5H3,(H,18,19).
What are the key properties of methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 7287254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).