methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate

C31H30N2O3S — CID 58495956

IUPACmethyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccsc3)cc2)CC1
InChIInChI=1S/C31H30N2O3S/c1-36-31(35)30(24-7-3-2-4-8-24)33-18-16-32(17-19-33)26-13-11-23(12-14-26)21-29(34)28-10-6-5-9-27(28)25-15-20-37-22-25/h2-15,20,22,30H,16-19,21H2,1H3
InChIKeyOVHMDSRMLDZYNF-UHFFFAOYSA-N
MW510.66 g/mol
LogP5.88
Rot. Bonds8

About methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58495956) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID58495956
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Namemethyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccsc3)cc2)CC1
InChIInChI=1S/C31H30N2O3S/c1-36-31(35)30(24-7-3-2-4-8-24)33-18-16-32(17-19-33)26-13-11-23(12-14-26)21-29(34)28-10-6-5-9-27(28)25-15-20-37-22-25/h2-15,20,22,30H,16-19,21H2,1H3
InChIKeyOVHMDSRMLDZYNF-UHFFFAOYSA-N
XLogP5.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate (CID 58495956) is methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccsc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is OVHMDSRMLDZYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3S/c1-36-31(35)30(24-7-3-2-4-8-24)33-18-16-32(17-19-33)26-13-11-23(12-14-26)21-29(34)28-10-6-5-9-27(28)25-15-20-37-22-25/h2-15,20,22,30H,16-19,21H2,1H3.
What are the key properties of methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 510.66 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-oxo-2-(2-thiophen-3-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58495956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).