[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone

C17H19FN2O3S2 — CID 31482465

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H19FN2O3S2/c18-14-2-1-3-15-13(14)10-16(24-15)17(21)20-7-5-19(6-8-20)12-4-9-25(22,23)11-12/h1-3,10,12H,4-9,11H2/t12-/m0/s1
InChIKeyILUWBODUWBDYMV-LBPRGKRZSA-N
MW382.48 g/mol
LogP1.99
Rot. Bonds2

About [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone (PubChem CID 31482465) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
PubChem CID31482465
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(F)cccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H19FN2O3S2/c18-14-2-1-3-15-13(14)10-16(24-15)17(21)20-7-5-19(6-8-20)12-4-9-25(22,23)11-12/h1-3,10,12H,4-9,11H2/t12-/m0/s1
InChIKeyILUWBODUWBDYMV-LBPRGKRZSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 17437748
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 84583540
N-(2,6-difluorophenyl)-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 113109678
methyl 1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carboxylate
CID 51153857
[4-(4-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144873
(3R)-1-(4-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 51888649
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 55686594
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(4-fluoro-1-benzothiophen-2-yl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51456697
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
2-[1-(4-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]acetic acid
CID 64604582
(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone (CID 31482465) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(F)cccc2s1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
The InChIKey is ILUWBODUWBDYMV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c18-14-2-1-3-15-13(14)10-16(24-15)17(21)20-7-5-19(6-8-20)12-4-9-25(22,23)11-12/h1-3,10,12H,4-9,11H2/t12-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone has a molecular weight of 382.48 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 31482465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).