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

C21H20BrFN2O3S — CID 24543827

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)sc2cccc(F)c12
InChIInChI=1S/C21H20BrFN2O3S/c1-12-9-13(22)7-8-16(12)24-18(26)10-25(2)21(27)20-14(11-28-3)19-15(23)5-4-6-17(19)29-20/h4-9H,10-11H2,1-3H3,(H,24,26)
InChIKeyKWRHGPXCCULSCS-UHFFFAOYSA-N
MW479.37 g/mol
LogP4.97
Rot. Bonds6

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

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 24543827) has the molecular formula C21H20BrFN2O3S and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID24543827
Molecular FormulaC21H20BrFN2O3S
Molecular Weight479.37 g/mol
Exact Mass478.04
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)sc2cccc(F)c12
InChIInChI=1S/C21H20BrFN2O3S/c1-12-9-13(22)7-8-16(12)24-18(26)10-25(2)21(27)20-14(11-28-3)19-15(23)5-4-6-17(19)29-20/h4-9H,10-11H2,1-3H3,(H,24,26)
InChIKeyKWRHGPXCCULSCS-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24543825
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 31235182
4-fluoro-3-(methoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 31151636
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 24543827) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)sc2cccc(F)c12.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KWRHGPXCCULSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O3S/c1-12-9-13(22)7-8-16(12)24-18(26)10-25(2)21(27)20-14(11-28-3)19-15(23)5-4-6-17(19)29-20/h4-9H,10-11H2,1-3H3,(H,24,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 479.37 g/mol, XLogP of 4.97, 6 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-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24543827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).