4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C22H24FNO3S — CID 55749597

IUPAC4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccc(COC(C)C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H24FNO3S/c1-14(2)27-12-16-9-7-15(8-10-16)11-24-22(25)21-17(13-26-3)20-18(23)5-4-6-19(20)28-21/h4-10,14H,11-13H2,1-3H3,(H,24,25)
InChIKeyPUAHNDZGNZHNRE-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.04
Rot. Bonds8

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

4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 55749597) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID55749597
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccc(COC(C)C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H24FNO3S/c1-14(2)27-12-16-9-7-15(8-10-16)11-24-22(25)21-17(13-26-3)20-18(23)5-4-6-19(20)28-21/h4-10,14H,11-13H2,1-3H3,(H,24,25)
InChIKeyPUAHNDZGNZHNRE-UHFFFAOYSA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24549138
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379
2-[[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119252995
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
4-fluoro-3-(methoxymethyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 24554643
4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026
4-fluoro-3-(methoxymethyl)-N'-(4-propan-2-yloxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 24514389

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 55749597) is 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCc2ccc(COC(C)C)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PUAHNDZGNZHNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-14(2)27-12-16-9-7-15(8-10-16)11-24-22(25)21-17(13-26-3)20-18(23)5-4-6-19(20)28-21/h4-10,14H,11-13H2,1-3H3,(H,24,25).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 5.04, 8 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-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55749597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).