4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole

C26H14S2 — CID 59146801

IUPAC4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole
SMILESC(#Cc1c2ccsc2c(C#Cc2ccccc2)c2ccsc12)c1ccccc1
InChIInChI=1S/C26H14S2/c1-3-7-19(8-4-1)11-13-21-23-15-17-28-26(23)22(24-16-18-27-25(21)24)14-12-20-9-5-2-6-10-20/h1-10,15-18H
InChIKeyCWUWTKGZHWDRQL-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.92
Rot. Bonds

About 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole

4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole (PubChem CID 59146801) has the molecular formula C26H14S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole
PubChem CID59146801
Molecular FormulaC26H14S2
Molecular Weight390.53 g/mol
Exact Mass390.05
IUPAC Name4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole
SMILESC(#Cc1c2ccsc2c(C#Cc2ccccc2)c2ccsc12)c1ccccc1
InChIInChI=1S/C26H14S2/c1-3-7-19(8-4-1)11-13-21-23-15-17-28-26(23)22(24-16-18-27-25(21)24)14-12-20-9-5-2-6-10-20/h1-10,15-18H
InChIKeyCWUWTKGZHWDRQL-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
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 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole (CID 59146801) is 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole is C(#Cc1c2ccsc2c(C#Cc2ccccc2)c2ccsc12)c1ccccc1.
What is the InChIKey of 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole?
The InChIKey is CWUWTKGZHWDRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S2/c1-3-7-19(8-4-1)11-13-21-23-15-17-28-26(23)22(24-16-18-27-25(21)24)14-12-20-9-5-2-6-10-20/h1-10,15-18H.
What are the key properties of 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole?
4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole has a molecular weight of 390.53 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-phenylethynyl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 59146801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).