1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

C20H25NS — CID 90667187

IUPAC1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1ccc(CCN2CCC3(CCCc4sccc43)CC2)cc1
InChIInChI=1S/C20H25NS/c1-2-5-17(6-3-1)8-13-21-14-11-20(12-15-21)10-4-7-19-18(20)9-16-22-19/h1-3,5-6,9,16H,4,7-8,10-15H2
InChIKeyUWMVBBPUZGXBKC-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.66
Rot. Bonds3

About 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]

1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (PubChem CID 90667187) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].

Molecular Properties

Compound Name1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
PubChem CID90667187
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]
SMILESc1ccc(CCN2CCC3(CCCc4sccc43)CC2)cc1
InChIInChI=1S/C20H25NS/c1-2-5-17(6-3-1)8-13-21-14-11-20(12-15-21)10-4-7-19-18(20)9-16-22-19/h1-3,5-6,9,16H,4,7-8,10-15H2
InChIKeyUWMVBBPUZGXBKC-UHFFFAOYSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] 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 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The IUPAC name of 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] (CID 90667187) is 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine].
What is the SMILES notation for 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The canonical SMILES for 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is c1ccc(CCN2CCC3(CCCc4sccc43)CC2)cc1.
What is the InChIKey of 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
The InChIKey is UWMVBBPUZGXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-2-5-17(6-3-1)8-13-21-14-11-20(12-15-21)10-4-7-19-18(20)9-16-22-19/h1-3,5-6,9,16H,4,7-8,10-15H2.
What are the key properties of 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine]?
1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] has a molecular weight of 311.49 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-phenylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,4'-piperidine] is sourced from PubChem (CID 90667187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).