N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide

C20H18BrFN2O2S — CID 24543825

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C20H18BrFN2O2S/c1-11-9-13(21)7-8-15(11)23-17(25)10-24(3)20(26)19-12(2)18-14(22)5-4-6-16(18)27-19/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyONMRFIPBKGWPPV-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.13
Rot. Bonds4

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 24543825) has the molecular formula C20H18BrFN2O2S and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID24543825
Molecular FormulaC20H18BrFN2O2S
Molecular Weight449.35 g/mol
Exact Mass448.03
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C20H18BrFN2O2S/c1-11-9-13(21)7-8-15(11)23-17(25)10-24(3)20(26)19-12(2)18-14(22)5-4-6-16(18)27-19/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyONMRFIPBKGWPPV-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 24543827
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-N-methylthiophene-2-carboxamide
CID 26678374
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-(2,2-dimethylpropanoylamino)-N,3-dimethylthiophene-2-carboxamide
CID 33225086
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,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide
CID 27761624
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 24543876
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide (CID 24543825) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is ONMRFIPBKGWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2S/c1-11-9-13(21)7-8-15(11)23-17(25)10-24(3)20(26)19-12(2)18-14(22)5-4-6-16(18)27-19/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24543825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).