2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole

C30H14S4 — CID 58131911

IUPAC2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
SMILESC(#Cc1cc2cc3sc(C#Cc4cc5ccccc5s4)cc3cc2s1)c1cc2ccccc2s1
InChIInChI=1S/C30H14S4/c1-3-7-27-19(5-1)13-23(31-27)9-11-25-15-21-17-30-22(18-29(21)33-25)16-26(34-30)12-10-24-14-20-6-2-4-8-28(20)32-24/h1-8,13-18H
InChIKeyGHGHHVCRMWNAHG-UHFFFAOYSA-N
MW502.71 g/mol
LogP9.35
Rot. Bonds

About 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole

2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole (PubChem CID 58131911) has the molecular formula C30H14S4 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
PubChem CID58131911
Molecular FormulaC30H14S4
Molecular Weight502.71 g/mol
Exact Mass502.00
IUPAC Name2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
SMILESC(#Cc1cc2cc3sc(C#Cc4cc5ccccc5s4)cc3cc2s1)c1cc2ccccc2s1
InChIInChI=1S/C30H14S4/c1-3-7-27-19(5-1)13-23(31-27)9-11-25-15-21-17-30-22(18-29(21)33-25)16-26(34-30)12-10-24-14-20-6-2-4-8-28(20)32-24/h1-8,13-18H
InChIKeyGHGHHVCRMWNAHG-UHFFFAOYSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole (CID 58131911) is 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole is C(#Cc1cc2cc3sc(C#Cc4cc5ccccc5s4)cc3cc2s1)c1cc2ccccc2s1.
What is the InChIKey of 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole?
The InChIKey is GHGHHVCRMWNAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14S4/c1-3-7-27-19(5-1)13-23(31-27)9-11-25-15-21-17-30-22(18-29(21)33-25)16-26(34-30)12-10-24-14-20-6-2-4-8-28(20)32-24/h1-8,13-18H.
What are the key properties of 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole?
2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole has a molecular weight of 502.71 g/mol, XLogP of 9.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 58131911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).