N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C17H19BrN2O2S — CID 55555316

IUPACN-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2cccs2)C(C)C)cc1Br
InChIInChI=1S/C17H19BrN2O2S/c1-10(2)15(20-16(21)14-5-4-8-23-14)17(22)19-12-7-6-11(3)13(18)9-12/h4-10,15H,1-3H3,(H,19,22)(H,20,21)
InChIKeyYJLYRZULEANYMS-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.21
Rot. Bonds5

About N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 55555316) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID55555316
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC NameN-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2cccs2)C(C)C)cc1Br
InChIInChI=1S/C17H19BrN2O2S/c1-10(2)15(20-16(21)14-5-4-8-23-14)17(22)19-12-7-6-11(3)13(18)9-12/h4-10,15H,1-3H3,(H,19,22)(H,20,21)
InChIKeyYJLYRZULEANYMS-UHFFFAOYSA-N
XLogP4.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756495
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
N-[3-methyl-1-oxo-1-[3-(trifluoromethoxy)anilino]butan-2-yl]thiophene-2-carboxamide
CID 46539957
N-[1-[1-(2,5-dimethylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46564443
N-[1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652106
N-(4-bromo-3-methylphenyl)thiophene-2-carboxamide
CID 743467
N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119432694
N-[1-(3-cyclopentyloxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42949315

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 55555316) is N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is Cc1ccc(NC(=O)C(NC(=O)c2cccs2)C(C)C)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is YJLYRZULEANYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c1-10(2)15(20-16(21)14-5-4-8-23-14)17(22)19-12-7-6-11(3)13(18)9-12/h4-10,15H,1-3H3,(H,19,22)(H,20,21).
What are the key properties of N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 395.32 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 55555316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).