3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene

C30H36O2S2 — CID 86064294

IUPAC3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
SMILESCCCCCCOc1ccsc1-c1cc(-c2sccc2OCCCCCC)c2cccccc1-2
InChIInChI=1S/C30H36O2S2/c1-3-5-7-12-18-31-27-16-20-33-29(27)25-22-26(24-15-11-9-10-14-23(24)25)30-28(17-21-34-30)32-19-13-8-6-4-2/h9-11,14-17,20-22H,3-8,12-13,18-19H2,1-2H3
InChIKeyCHVZEEMAOFRYRP-UHFFFAOYSA-N
MW492.75 g/mol
LogP10.17
Rot. Bonds14

About 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene

3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene (PubChem CID 86064294) has the molecular formula C30H36O2S2 and a molecular weight of 492.75 g/mol. Its IUPAC name is 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene.

Molecular Properties

Compound Name3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
PubChem CID86064294
Molecular FormulaC30H36O2S2
Molecular Weight492.75 g/mol
Exact Mass492.22
IUPAC Name3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene
SMILESCCCCCCOc1ccsc1-c1cc(-c2sccc2OCCCCCC)c2cccccc1-2
InChIInChI=1S/C30H36O2S2/c1-3-5-7-12-18-31-27-16-20-33-29(27)25-22-26(24-15-11-9-10-14-23(24)25)30-28(17-21-34-30)32-19-13-8-6-4-2/h9-11,14-17,20-22H,3-8,12-13,18-19H2,1-2H3
InChIKeyCHVZEEMAOFRYRP-UHFFFAOYSA-N
XLogP10.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene?
The IUPAC name of 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene (CID 86064294) is 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene.
What is the SMILES notation for 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene?
The canonical SMILES for 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene is CCCCCCOc1ccsc1-c1cc(-c2sccc2OCCCCCC)c2cccccc1-2.
What is the InChIKey of 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene?
The InChIKey is CHVZEEMAOFRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O2S2/c1-3-5-7-12-18-31-27-16-20-33-29(27)25-22-26(24-15-11-9-10-14-23(24)25)30-28(17-21-34-30)32-19-13-8-6-4-2/h9-11,14-17,20-22H,3-8,12-13,18-19H2,1-2H3.
What are the key properties of 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene?
3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene has a molecular weight of 492.75 g/mol, XLogP of 10.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-2-[3-(3-hexoxythiophen-2-yl)azulen-1-yl]thiophene is sourced from PubChem (CID 86064294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).