1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol

C26H16OS — CID 122363300

IUPAC1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C#Cc1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C26H16OS/c27-24-16-14-18-7-1-4-10-21(18)23(24)15-13-19-8-2-5-11-22(19)26-17-20-9-3-6-12-25(20)28-26/h1-12,14,16-17,27H
InChIKeyLKKHEKHACPSIHD-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.83
Rot. Bonds1

About 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol

1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol (PubChem CID 122363300) has the molecular formula C26H16OS and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol
PubChem CID122363300
Molecular FormulaC26H16OS
Molecular Weight376.48 g/mol
Exact Mass376.09
IUPAC Name1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C#Cc1ccccc1-c1cc2ccccc2s1
InChIInChI=1S/C26H16OS/c27-24-16-14-18-7-1-4-10-21(18)23(24)15-13-19-8-2-5-11-22(19)26-17-20-9-3-6-12-25(20)28-26/h1-12,14,16-17,27H
InChIKeyLKKHEKHACPSIHD-UHFFFAOYSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol?
The IUPAC name of 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol (CID 122363300) is 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C#Cc1ccccc1-c1cc2ccccc2s1.
What is the InChIKey of 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol?
The InChIKey is LKKHEKHACPSIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16OS/c27-24-16-14-18-7-1-4-10-21(18)23(24)15-13-19-8-2-5-11-22(19)26-17-20-9-3-6-12-25(20)28-26/h1-12,14,16-17,27H.
What are the key properties of 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol?
1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol has a molecular weight of 376.48 g/mol, XLogP of 6.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-benzothiophen-2-yl)phenyl]ethynyl]naphthalen-2-ol is sourced from PubChem (CID 122363300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).