2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene

C23H16S — CID 166447525

IUPAC2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
SMILESCc1ccc(C#Cc2sc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H16S/c1-17-11-13-18(14-12-17)15-16-22-23(19-7-3-2-4-8-19)20-9-5-6-10-21(20)24-22/h2-14H,1H3
InChIKeyQCPCQBBGUPJTNF-UHFFFAOYSA-N
MW324.45 g/mol
LogP6.28
Rot. Bonds1

About 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene

2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene (PubChem CID 166447525) has the molecular formula C23H16S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
PubChem CID166447525
Molecular FormulaC23H16S
Molecular Weight324.45 g/mol
Exact Mass324.10
IUPAC Name2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene
SMILESCc1ccc(C#Cc2sc3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H16S/c1-17-11-13-18(14-12-17)15-16-22-23(19-7-3-2-4-8-19)20-9-5-6-10-21(20)24-22/h2-14H,1H3
InChIKeyQCPCQBBGUPJTNF-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1-benzothiophene-2-carbonitrile
CID 139640902
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2-(4-methoxyphenyl)-3-(4-methylphenyl)-1-benzothiophene
CID 102299533
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
3-[4-(bromomethyl)phenyl]-1-benzothiophene-2-carbonitrile
CID 18946734
3-phenyl-2-phenylsulfanyl-1-benzothiophene
CID 12687303
6-(9,10-diphenylanthracen-2-yl)-2,3-bis(4-methylphenyl)-1-benzothiophene
CID 59012338
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
3-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-benzothiophen-2-yl]-1-benzothiophene
CID 11762399

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene?
The IUPAC name of 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene (CID 166447525) is 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene is Cc1ccc(C#Cc2sc3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene?
The InChIKey is QCPCQBBGUPJTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16S/c1-17-11-13-18(14-12-17)15-16-22-23(19-7-3-2-4-8-19)20-9-5-6-10-21(20)24-22/h2-14H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene?
2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene has a molecular weight of 324.45 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynyl]-3-phenyl-1-benzothiophene is sourced from PubChem (CID 166447525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).