4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one

C17H19FN2O3S — CID 75396893

IUPAC4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one
SMILESCOCCN1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1=O
InChIInChI=1S/C17H19FN2O3S/c1-11-15-12(18)4-3-5-13(15)24-16(11)17(22)20-7-6-19(8-9-23-2)14(21)10-20/h3-5H,6-10H2,1-2H3
InChIKeyFIRJPWPPNIVZNS-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.28
Rot. Bonds4

About 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one

4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one (PubChem CID 75396893) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one
PubChem CID75396893
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one
SMILESCOCCN1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1=O
InChIInChI=1S/C17H19FN2O3S/c1-11-15-12(18)4-3-5-13(15)24-16(11)17(22)20-7-6-19(8-9-23-2)14(21)10-20/h3-5H,6-10H2,1-2H3
InChIKeyFIRJPWPPNIVZNS-UHFFFAOYSA-N
XLogP2.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Morpholino[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 1477957
(4-Methyl-1-piperazinyl)-(2-thieno[3,2-b][1]benzothiolyl)methanone
CID 4385641
(3-Chloro-4-fluoro-1-benzothiophen-2-yl)(2,6-dimethylmorpholin-4-yl)methanone
CID 2971473
1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
CID 122600535
US10501473, Example 39
CID 129160740
Benzo[b]thiophen-2-yl(morpholino)methanone
CID 2798285
N,N-bis(2-methoxyethyl)-2-thieno[3,2-b][1]benzothiolecarboxamide
CID 1950083
3-chloro-6-fluoro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2329891
4-methyl-2-(2-morpholin-4-yl-2-oxoethyl)[1]benzothieno[2,3-d]pyridazin-1(2H)-one
CID 22513923
4-Methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 22514108
N-[2-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 23625320

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one?
The IUPAC name of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one (CID 75396893) is 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one.
What is the SMILES notation for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one?
The canonical SMILES for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one is COCCN1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1=O.
What is the InChIKey of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one?
The InChIKey is FIRJPWPPNIVZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-11-15-12(18)4-3-5-13(15)24-16(11)17(22)20-7-6-19(8-9-23-2)14(21)10-20/h3-5H,6-10H2,1-2H3.
What are the key properties of 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one?
4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-1-(2-methoxyethyl)piperazin-2-one is sourced from PubChem (CID 75396893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).