[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone

C23H22FNO4S — CID 78836684

IUPAC[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
SMILESCOCc1c(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H22FNO4S/c1-29-13-17-20-18(24)3-2-4-19(20)30-22(17)23(28)25-11-9-15(10-12-25)21(27)14-5-7-16(26)8-6-14/h2-8,15,26H,9-13H2,1H3
InChIKeyPNSORZAMGNWXNU-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.63
Rot. Bonds5

About [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone

[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone (PubChem CID 78836684) has the molecular formula C23H22FNO4S and a molecular weight of 427.50 g/mol. Its IUPAC name is [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
PubChem CID78836684
Molecular FormulaC23H22FNO4S
Molecular Weight427.50 g/mol
Exact Mass427.13
IUPAC Name[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
SMILESCOCc1c(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H22FNO4S/c1-29-13-17-20-18(24)3-2-4-19(20)30-22(17)23(28)25-11-9-15(10-12-25)21(27)14-5-7-16(26)8-6-14/h2-8,15,26H,9-13H2,1H3
InChIKeyPNSORZAMGNWXNU-UHFFFAOYSA-N
XLogP4.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949894
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724738
N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 78867841
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963

Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone (CID 78836684) is [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone is COCc1c(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)sc2cccc(F)c12.
What is the InChIKey of [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is PNSORZAMGNWXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4S/c1-29-13-17-20-18(24)3-2-4-19(20)30-22(17)23(28)25-11-9-15(10-12-25)21(27)14-5-7-16(26)8-6-14/h2-8,15,26H,9-13H2,1H3.
What are the key properties of [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone?
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 427.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 78836684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).