[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone

C27H23FN2O3S — CID 30700297

IUPAC[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C27H23FN2O3S/c28-22-12-7-13-23-24(22)21(18-33-20-10-5-2-6-11-20)25(34-23)27(32)30-16-14-29(15-17-30)26(31)19-8-3-1-4-9-19/h1-13H,14-18H2
InChIKeyFUISQABVBGPRAJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.22
Rot. Bonds5

About [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 30700297) has the molecular formula C27H23FN2O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID30700297
Molecular FormulaC27H23FN2O3S
Molecular Weight474.56 g/mol
Exact Mass474.14
IUPAC Name[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C27H23FN2O3S/c28-22-12-7-13-23-24(22)21(18-33-20-10-5-2-6-11-20)25(34-23)27(32)30-16-14-29(15-17-30)26(31)19-8-3-1-4-9-19/h1-13H,14-18H2
InChIKeyFUISQABVBGPRAJ-UHFFFAOYSA-N
XLogP5.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
CID 25482936
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120660147
2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55504288
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771

Frequently Asked Questions

What is the IUPAC name of [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone (CID 30700297) is [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1.
What is the InChIKey of [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FUISQABVBGPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3S/c28-22-12-7-13-23-24(22)21(18-33-20-10-5-2-6-11-20)25(34-23)27(32)30-16-14-29(15-17-30)26(31)19-8-3-1-4-9-19/h1-13H,14-18H2.
What are the key properties of [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 474.56 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 30700297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).