(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone

C30H31NO2S — CID 57261606

IUPAC(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
SMILESO=C(c1ccc(CCCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIInChI=1S/C30H31NO2S/c32-25-16-17-26-27(21-25)34-30(24-10-3-1-4-11-24)28(26)29(33)23-14-12-22(13-15-23)9-5-8-20-31-18-6-2-7-19-31/h1,3-4,10-17,21,32H,2,5-9,18-20H2
InChIKeyBHKKYAGORDORSF-UHFFFAOYSA-N
MW469.65 g/mol
LogP7.31
Rot. Bonds8

About (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone (PubChem CID 57261606) has the molecular formula C30H31NO2S and a molecular weight of 469.65 g/mol. Its IUPAC name is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
PubChem CID57261606
Molecular FormulaC30H31NO2S
Molecular Weight469.65 g/mol
Exact Mass469.21
IUPAC Name(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone
SMILESO=C(c1ccc(CCCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIInChI=1S/C30H31NO2S/c32-25-16-17-26-27(21-25)34-30(24-10-3-1-4-11-24)28(26)29(33)23-14-12-22(13-15-23)9-5-8-20-31-18-6-2-7-19-31/h1,3-4,10-17,21,32H,2,5-9,18-20H2
InChIKeyBHKKYAGORDORSF-UHFFFAOYSA-N
XLogP7.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone 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 (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone?
The IUPAC name of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone (CID 57261606) is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone.
What is the SMILES notation for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone?
The canonical SMILES for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone is O=C(c1ccc(CCCCN2CCCCC2)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12.
What is the InChIKey of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone?
The InChIKey is BHKKYAGORDORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2S/c32-25-16-17-26-27(21-25)34-30(24-10-3-1-4-11-24)28(26)29(33)23-14-12-22(13-15-23)9-5-8-20-31-18-6-2-7-19-31/h1,3-4,10-17,21,32H,2,5-9,18-20H2.
What are the key properties of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone?
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone has a molecular weight of 469.65 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-(4-piperidin-1-ylbutyl)phenyl]methanone is sourced from PubChem (CID 57261606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).