2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde

C21H24O2S2 — CID 71812655

IUPAC2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde
SMILESCC(C)(C)C1=CC(=Cc2cc3sc(C=O)cc3s2)C=C(C(C)(C)C)O1
InChIInChI=1S/C21H24O2S2/c1-20(2,3)18-8-13(9-19(23-18)21(4,5)6)7-14-10-16-17(24-14)11-15(12-22)25-16/h7-12H,1-6H3
InChIKeyFCYOVGAXIOVPEF-UHFFFAOYSA-N
MW372.56 g/mol
LogP7.05
Rot. Bonds2

About 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde

2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde (PubChem CID 71812655) has the molecular formula C21H24O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde.

Molecular Properties

Compound Name2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde
PubChem CID71812655
Molecular FormulaC21H24O2S2
Molecular Weight372.56 g/mol
Exact Mass372.12
IUPAC Name2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde
SMILESCC(C)(C)C1=CC(=Cc2cc3sc(C=O)cc3s2)C=C(C(C)(C)C)O1
InChIInChI=1S/C21H24O2S2/c1-20(2,3)18-8-13(9-19(23-18)21(4,5)6)7-14-10-16-17(24-14)11-15(12-22)25-16/h7-12H,1-6H3
InChIKeyFCYOVGAXIOVPEF-UHFFFAOYSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde?
The IUPAC name of 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde (CID 71812655) is 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde.
What is the SMILES notation for 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde?
The canonical SMILES for 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde is CC(C)(C)C1=CC(=Cc2cc3sc(C=O)cc3s2)C=C(C(C)(C)C)O1.
What is the InChIKey of 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde?
The InChIKey is FCYOVGAXIOVPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2S2/c1-20(2,3)18-8-13(9-19(23-18)21(4,5)6)7-14-10-16-17(24-14)11-15(12-22)25-16/h7-12H,1-6H3.
What are the key properties of 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde?
2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde has a molecular weight of 372.56 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde is sourced from PubChem (CID 71812655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).