2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C23H20S3 — CID 90049074

IUPAC2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3
InChIKeyXRFKWTKAGGSTHY-UHFFFAOYSA-N
MW392.61 g/mol
LogP8.73
Rot. Bonds5

About 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 90049074) has the molecular formula C23H20S3 and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID90049074
Molecular FormulaC23H20S3
Molecular Weight392.61 g/mol
Exact Mass392.07
IUPAC Name2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3
InChIKeyXRFKWTKAGGSTHY-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 90049074) is 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1.
What is the InChIKey of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is XRFKWTKAGGSTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3.
What are the key properties of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 392.61 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 90049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).