4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one

C13H14N2O2S — CID 78993619

IUPAC4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
SMILESO=C1CN(C(=O)C2CSc3ccccc32)CCN1
InChIInChI=1S/C13H14N2O2S/c16-12-7-15(6-5-14-12)13(17)10-8-18-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H,14,16)
InChIKeyBSRXLFBIADAGOO-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.83
Rot. Bonds1

About 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one

4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one (PubChem CID 78993619) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
PubChem CID78993619
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one
SMILESO=C1CN(C(=O)C2CSc3ccccc32)CCN1
InChIInChI=1S/C13H14N2O2S/c16-12-7-15(6-5-14-12)13(17)10-8-18-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H,14,16)
InChIKeyBSRXLFBIADAGOO-UHFFFAOYSA-N
XLogP0.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
4-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperazin-2-one
CID 60728850
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
(4-amino-3,3-dimethylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 120815594
3-amino-1-(2,3-dihydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323369

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one (CID 78993619) is 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one is O=C1CN(C(=O)C2CSc3ccccc32)CCN1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one?
The InChIKey is BSRXLFBIADAGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12-7-15(6-5-14-12)13(17)10-8-18-11-4-2-1-3-9(10)11/h1-4,10H,5-8H2,(H,14,16).
What are the key properties of 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one?
4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one has a molecular weight of 262.33 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 78993619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).