N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide

C21H26BrN3O3S — CID 33225086

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc(NC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C21H26BrN3O3S/c1-12-9-14(22)7-8-15(12)23-16(26)11-25(6)19(27)18-13(2)10-17(29-18)24-20(28)21(3,4)5/h7-10H,11H2,1-6H3,(H,23,26)(H,24,28)
InChIKeyUOCJMXITTQZMLU-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.82
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide (PubChem CID 33225086) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
PubChem CID33225086
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc(NC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C21H26BrN3O3S/c1-12-9-14(22)7-8-15(12)23-16(26)11-25(6)19(27)18-13(2)10-17(29-18)24-20(28)21(3,4)5/h7-10H,11H2,1-6H3,(H,23,26)(H,24,28)
InChIKeyUOCJMXITTQZMLU-UHFFFAOYSA-N
XLogP4.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chloroanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 18282513
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24543825
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821107
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 24543827

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide (CID 33225086) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc(NC(=O)C(C)(C)C)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
The InChIKey is UOCJMXITTQZMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-12-9-14(22)7-8-15(12)23-16(26)11-25(6)19(27)18-13(2)10-17(29-18)24-20(28)21(3,4)5/h7-10H,11H2,1-6H3,(H,23,26)(H,24,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide has a molecular weight of 480.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 33225086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).