4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide

C21H22FNO2S — CID 27667659

IUPAC4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2c(C)cccc2C(C)C)sc2cccc(F)c12
InChIInChI=1S/C21H22FNO2S/c1-12(2)14-8-5-7-13(3)19(14)23-21(24)20-15(11-25-4)18-16(22)9-6-10-17(18)26-20/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyNXPRRVCJRBMBEY-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.87
Rot. Bonds5

About 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 27667659) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID27667659
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC Name4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2c(C)cccc2C(C)C)sc2cccc(F)c12
InChIInChI=1S/C21H22FNO2S/c1-12(2)14-8-5-7-13(3)19(14)23-21(24)20-15(11-25-4)18-16(22)9-6-10-17(18)26-20/h5-10,12H,11H2,1-4H3,(H,23,24)
InChIKeyNXPRRVCJRBMBEY-UHFFFAOYSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
4-fluoro-3-(methoxymethyl)-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 95151988
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide (CID 27667659) is 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2c(C)cccc2C(C)C)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NXPRRVCJRBMBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-12(2)14-8-5-7-13(3)19(14)23-21(24)20-15(11-25-4)18-16(22)9-6-10-17(18)26-20/h5-10,12H,11H2,1-4H3,(H,23,24).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).