N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C18H15BrFNO2S — CID 27667992

IUPACN-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(C)cc2Br)sc2cccc(F)c12
InChIInChI=1S/C18H15BrFNO2S/c1-10-6-7-14(12(19)8-10)21-18(22)17-11(9-23-2)16-13(20)4-3-5-15(16)24-17/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeySZXHGRMMVIAYSM-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.51
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 27667992) has the molecular formula C18H15BrFNO2S and a molecular weight of 408.29 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID27667992
Molecular FormulaC18H15BrFNO2S
Molecular Weight408.29 g/mol
Exact Mass407.00
IUPAC NameN-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(C)cc2Br)sc2cccc(F)c12
InChIInChI=1S/C18H15BrFNO2S/c1-10-6-7-14(12(19)8-10)21-18(22)17-11(9-23-2)16-13(20)4-3-5-15(16)24-17/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeySZXHGRMMVIAYSM-UHFFFAOYSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
CID 55902863
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
4-fluoro-N-(2-fluoro-5-nitrophenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 60599278
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 24543827
4-fluoro-3-(methoxymethyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 60599332

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 27667992) is N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(C)cc2Br)sc2cccc(F)c12.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SZXHGRMMVIAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO2S/c1-10-6-7-14(12(19)8-10)21-18(22)17-11(9-23-2)16-13(20)4-3-5-15(16)24-17/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).