N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide

C21H22FNO2S — CID 31235182

IUPACN-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C21H22FNO2S/c1-4-14-8-10-15(11-9-14)12-23(2)21(24)20-16(13-25-3)19-17(22)6-5-7-18(19)26-20/h5-11H,4,12-13H2,1-3H3
InChIKeyFWMIHISTXYRNKW-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.02
Rot. Bonds6

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

N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 31235182) has the molecular formula C21H22FNO2S and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID31235182
Molecular FormulaC21H22FNO2S
Molecular Weight371.48 g/mol
Exact Mass371.14
IUPAC NameN-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(CN(C)C(=O)c2sc3cccc(F)c3c2COC)cc1
InChIInChI=1S/C21H22FNO2S/c1-4-14-8-10-15(11-9-14)12-23(2)21(24)20-16(13-25-3)19-17(22)6-5-7-18(19)26-20/h5-11H,4,12-13H2,1-3H3
InChIKeyFWMIHISTXYRNKW-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 31151636
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 24549964
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55717609
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 134052686
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
2-[cyclopropyl-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propanoic acid
CID 119202587
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24549138
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
(3-bromophenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736143

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 31235182) is N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is CCc1ccc(CN(C)C(=O)c2sc3cccc(F)c3c2COC)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is FWMIHISTXYRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S/c1-4-14-8-10-15(11-9-14)12-23(2)21(24)20-16(13-25-3)19-17(22)6-5-7-18(19)26-20/h5-11H,4,12-13H2,1-3H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide?
N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-fluoro-3-(methoxymethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 31235182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).