4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide

C21H22FNO3S — CID 55902863

IUPAC4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCCOc1cc(C)ccc1NC(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C21H22FNO3S/c1-4-10-26-17-11-13(2)8-9-16(17)23-21(24)20-14(12-25-3)19-15(22)6-5-7-18(19)27-20/h5-9,11H,4,10,12H2,1-3H3,(H,23,24)
InChIKeyIVDALPJDVYOZGL-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.54
Rot. Bonds7

About 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 55902863) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID55902863
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCCCOc1cc(C)ccc1NC(=O)c1sc2cccc(F)c2c1COC
InChIInChI=1S/C21H22FNO3S/c1-4-10-26-17-11-13(2)8-9-16(17)23-21(24)20-14(12-25-3)19-15(22)6-5-7-18(19)27-20/h5-9,11H,4,10,12H2,1-3H3,(H,23,24)
InChIKeyIVDALPJDVYOZGL-UHFFFAOYSA-N
XLogP5.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
4-fluoro-3-(methoxymethyl)-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 55748096
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
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-3-(methoxymethyl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-1-benzothiophene-2-carboxamide
CID 55661510
N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 18269502
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
N-[6-(diethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55784125
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
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 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide (CID 55902863) is 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide is CCCOc1cc(C)ccc1NC(=O)c1sc2cccc(F)c2c1COC.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is IVDALPJDVYOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-4-10-26-17-11-13(2)8-9-16(17)23-21(24)20-14(12-25-3)19-15(22)6-5-7-18(19)27-20/h5-9,11H,4,10,12H2,1-3H3,(H,23,24).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-propoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55902863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).