7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole

C26H15OS2- — CID 134972904

IUPAC7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole
SMILESCOc1ccc(C#Cc2cc3c(ccc4sc(C#Cc5ccc[cH-]5)cc43)s2)cc1
InChIInChI=1S/C26H15OS2/c1-27-20-10-6-19(7-11-20)9-13-22-17-24-23-16-21(12-8-18-4-2-3-5-18)28-25(23)14-15-26(24)29-22/h2-7,10-11,14-17H,1H3/q-1
InChIKeyXHIBYZXKWLALIY-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.64
Rot. Bonds1

About 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole

7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole (PubChem CID 134972904) has the molecular formula C26H15OS2- and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole
PubChem CID134972904
Molecular FormulaC26H15OS2-
Molecular Weight407.54 g/mol
Exact Mass407.06
IUPAC Name7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole
SMILESCOc1ccc(C#Cc2cc3c(ccc4sc(C#Cc5ccc[cH-]5)cc43)s2)cc1
InChIInChI=1S/C26H15OS2/c1-27-20-10-6-19(7-11-20)9-13-22-17-24-23-16-21(12-8-18-4-2-3-5-18)28-25(23)14-15-26(24)29-22/h2-7,10-11,14-17H,1H3/q-1
InChIKeyXHIBYZXKWLALIY-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole?
The IUPAC name of 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole (CID 134972904) is 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole.
What is the SMILES notation for 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole?
The canonical SMILES for 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole is COc1ccc(C#Cc2cc3c(ccc4sc(C#Cc5ccc[cH-]5)cc43)s2)cc1.
What is the InChIKey of 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole?
The InChIKey is XHIBYZXKWLALIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15OS2/c1-27-20-10-6-19(7-11-20)9-13-22-17-24-23-16-21(12-8-18-4-2-3-5-18)28-25(23)14-15-26(24)29-22/h2-7,10-11,14-17H,1H3/q-1.
What are the key properties of 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole?
7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole has a molecular weight of 407.54 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole is sourced from PubChem (CID 134972904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).