N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide

C20H23BrN2O3S — CID 24543863

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c(C)s1
InChIInChI=1S/C20H23BrN2O3S/c1-12-9-15(21)5-6-17(12)22-19(25)11-23(4)20(26)8-7-18(24)16-10-13(2)27-14(16)3/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,25)
InChIKeyUPAPNFDRWHQKDA-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.50
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide (PubChem CID 24543863) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
PubChem CID24543863
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c(C)s1
InChIInChI=1S/C20H23BrN2O3S/c1-12-9-15(21)5-6-17(12)22-19(25)11-23(4)20(26)8-7-18(24)16-10-13(2)27-14(16)3/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,25)
InChIKeyUPAPNFDRWHQKDA-UHFFFAOYSA-N
XLogP4.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-N-methylpropanamide
CID 36913449
4-(2,5-dimethylthiophen-3-yl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-4-oxobutanamide
CID 55960610
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
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-(2-ethoxyphenoxy)-N-methylbutanamide
CID 27761676
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
1-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylcyclopropane-1-carboxamide
CID 119684846
2-bromo-N-[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27761796
4-(4-acetylphenoxy)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylbutanamide
CID 26904768

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide (CID 24543863) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)c(C)s1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
The InChIKey is UPAPNFDRWHQKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-12-9-15(21)5-6-17(12)22-19(25)11-23(4)20(26)8-7-18(24)16-10-13(2)27-14(16)3/h5-6,9-10H,7-8,11H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide has a molecular weight of 451.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 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]-4-(2,5-dimethylthiophen-3-yl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 24543863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).