3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid

C16H18N2O3S — CID 167900859

IUPAC3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C16H18N2O3S/c1-11(16(20)21)15(19)18-8-6-17(7-9-18)13-3-2-4-14-12(13)5-10-22-14/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyBNUMYLMETNDQBC-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.27
Rot. Bonds3

About 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid

3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 167900859) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
PubChem CID167900859
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C16H18N2O3S/c1-11(16(20)21)15(19)18-8-6-17(7-9-18)13-3-2-4-14-12(13)5-10-22-14/h2-5,10-11H,6-9H2,1H3,(H,20,21)
InChIKeyBNUMYLMETNDQBC-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propan-1-ol
CID 158026538
1-(1-benzothiophen-4-yl)piperazine;methane
CID 161016318
4-(1-benzothiophen-4-yl)-N-[5-[(dimethylamino)methyl]-3-pyridinyl]piperazine-1-carboxamide
CID 167818171
tert-butyl 4-(1-benzothiophen-4-yl)-3-methylpiperazine-1-carboxylate
CID 57482542
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
5-(1-benzothiophen-4-yl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155345643
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
4-bromo-1-benzothiophene;tert-butyl 4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 162213913

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid (CID 167900859) is 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is BNUMYLMETNDQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-11(16(20)21)15(19)18-8-6-17(7-9-18)13-3-2-4-14-12(13)5-10-22-14/h2-5,10-11H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid?
3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 167900859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).