[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H19FN4O2S — CID 24539423

IUPAC[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOCc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2cccc(F)c12
InChIInChI=1S/C19H19FN4O2S/c1-26-12-13-16-14(20)4-2-5-15(16)27-17(13)18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7H,8-12H2,1H3
InChIKeyIMDDLSVHXACRSE-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.94
Rot. Bonds4

About [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 24539423) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID24539423
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOCc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2cccc(F)c12
InChIInChI=1S/C19H19FN4O2S/c1-26-12-13-16-14(20)4-2-5-15(16)27-17(13)18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7H,8-12H2,1H3
InChIKeyIMDDLSVHXACRSE-UHFFFAOYSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 31280944
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
(3R)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686191
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256508
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395446

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 24539423) is [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COCc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2cccc(F)c12.
What is the InChIKey of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IMDDLSVHXACRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-26-12-13-16-14(20)4-2-5-15(16)27-17(13)18(25)23-8-10-24(11-9-23)19-21-6-3-7-22-19/h2-7H,8-12H2,1H3.
What are the key properties of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 386.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).