4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol

C24H22O6S3 — CID 126515396

IUPAC4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol
SMILESOc1ccc(OCCOCCOCCOc2c3ccsc3c(O)c3ccsc23)c2sccc12
InChIInChI=1S/C24H22O6S3/c25-18-1-2-19(22-15(18)3-12-31-22)29-10-8-27-6-7-28-9-11-30-21-17-5-14-32-23(17)20(26)16-4-13-33-24(16)21/h1-5,12-14,25-26H,6-11H2
InChIKeyOZMOVBNXCZTJJL-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.23
Rot. Bonds11

About 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol

4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol (PubChem CID 126515396) has the molecular formula C24H22O6S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol.

Molecular Properties

Compound Name4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol
PubChem CID126515396
Molecular FormulaC24H22O6S3
Molecular Weight502.64 g/mol
Exact Mass502.06
IUPAC Name4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol
SMILESOc1ccc(OCCOCCOCCOc2c3ccsc3c(O)c3ccsc23)c2sccc12
InChIInChI=1S/C24H22O6S3/c25-18-1-2-19(22-15(18)3-12-31-22)29-10-8-27-6-7-28-9-11-30-21-17-5-14-32-23(17)20(26)16-4-13-33-24(16)21/h1-5,12-14,25-26H,6-11H2
InChIKeyOZMOVBNXCZTJJL-UHFFFAOYSA-N
XLogP6.23
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol?
The IUPAC name of 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol (CID 126515396) is 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol.
What is the SMILES notation for 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol?
The canonical SMILES for 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol is Oc1ccc(OCCOCCOCCOc2c3ccsc3c(O)c3ccsc23)c2sccc12.
What is the InChIKey of 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol?
The InChIKey is OZMOVBNXCZTJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6S3/c25-18-1-2-19(22-15(18)3-12-31-22)29-10-8-27-6-7-28-9-11-30-21-17-5-14-32-23(17)20(26)16-4-13-33-24(16)21/h1-5,12-14,25-26H,6-11H2.
What are the key properties of 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol?
4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol has a molecular weight of 502.64 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[(4-hydroxy-1-benzothiophen-7-yl)oxy]ethoxy]ethoxy]ethoxy]thieno[2,3-f][1]benzothiol-8-ol is sourced from PubChem (CID 126515396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).