1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C21H18N2O3S — CID 6481408

IUPAC1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H18N2O3S/c24-19(17-14-27-18-9-5-4-8-16(17)18)21(26)23-12-10-22(11-13-23)20(25)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeySSPFQHXDIDHNKI-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.07
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 6481408) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID6481408
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H18N2O3S/c24-19(17-14-27-18-9-5-4-8-16(17)18)21(26)23-12-10-22(11-13-23)20(25)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeySSPFQHXDIDHNKI-UHFFFAOYSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzoylindol-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 506456
1-benzothiophen-3-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2932774
1-benzothiophen-3-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80661319
N-[4-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-3-carboxamide
CID 2971227
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
2-[4-(1-benzothiophene-3-carbonyl)piperazin-1-yl]propanenitrile
CID 63337420
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
1-(4-benzoylpiperazin-1-yl)-2-(1-butylindol-3-yl)ethane-1,2-dione
CID 506420
3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 6481408) is 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is SSPFQHXDIDHNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-19(17-14-27-18-9-5-4-8-16(17)18)21(26)23-12-10-22(11-13-23)20(25)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 378.45 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 6481408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).