2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate

C31H46O2S2 — CID 138983323

IUPAC2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccsc2c2sccc12
InChIInChI=1S/C31H46O2S2/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30/h19-23,25H,3-18,24H2,1-2H3
InChIKeyMMZWULQEWRLOEZ-UHFFFAOYSA-N
MW514.84 g/mol
LogP11.17
Rot. Bonds19

About 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate

2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate (PubChem CID 138983323) has the molecular formula C31H46O2S2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate
PubChem CID138983323
Molecular FormulaC31H46O2S2
Molecular Weight514.84 g/mol
Exact Mass514.29
IUPAC Name2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccsc2c2sccc12
InChIInChI=1S/C31H46O2S2/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30/h19-23,25H,3-18,24H2,1-2H3
InChIKeyMMZWULQEWRLOEZ-UHFFFAOYSA-N
XLogP11.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 511.17
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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Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate?
The IUPAC name of 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate (CID 138983323) is 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate.
What is the SMILES notation for 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate?
The canonical SMILES for 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccsc2c2sccc12.
What is the InChIKey of 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate?
The InChIKey is MMZWULQEWRLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2S2/c1-3-5-7-9-11-12-14-16-18-25(17-15-13-10-8-6-4-2)24-33-31(32)28-23-26-19-21-34-29(26)30-27(28)20-22-35-30/h19-23,25H,3-18,24H2,1-2H3.
What are the key properties of 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate?
2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate has a molecular weight of 514.84 g/mol, XLogP of 11.17, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate is sourced from PubChem (CID 138983323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).