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

C15H19FN2O2S — CID 119495565

IUPACN-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCC(C)N)sc2cccc(F)c12
InChIInChI=1S/C15H19FN2O2S/c1-9(17)6-7-18-15(19)14-10(8-20-2)13-11(16)4-3-5-12(13)21-14/h3-5,9H,6-8,17H2,1-2H3,(H,18,19)
InChIKeyFDTBKDQSTRNEQL-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.65
Rot. Bonds6

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

N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 119495565) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID119495565
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC NameN-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCC(C)N)sc2cccc(F)c12
InChIInChI=1S/C15H19FN2O2S/c1-9(17)6-7-18-15(19)14-10(8-20-2)13-11(16)4-3-5-12(13)21-14/h3-5,9H,6-8,17H2,1-2H3,(H,18,19)
InChIKeyFDTBKDQSTRNEQL-UHFFFAOYSA-N
XLogP2.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
4-fluoro-3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 24538284
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
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-N-(1-hydroxy-3-methylbutan-2-yl)oxy-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 122152026
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27883981
propan-2-yl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55475379

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 119495565) is N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCC(C)N)sc2cccc(F)c12.
What is the InChIKey of N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is FDTBKDQSTRNEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-9(17)6-7-18-15(19)14-10(8-20-2)13-11(16)4-3-5-12(13)21-14/h3-5,9H,6-8,17H2,1-2H3,(H,18,19).
What are the key properties of N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 310.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 119495565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).