4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde

C23H18O4S — CID 142624939

IUPAC4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde
SMILESCOc1ccc2c(c1)S(=O)C(c1ccccc1C)=C2Oc1ccc(C=O)cc1
InChIInChI=1S/C23H18O4S/c1-15-5-3-4-6-19(15)23-22(27-17-9-7-16(14-24)8-10-17)20-12-11-18(26-2)13-21(20)28(23)25/h3-14H,1-2H3
InChIKeyBTEKJTJXRWHSNL-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.84
Rot. Bonds5

About 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde

4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde (PubChem CID 142624939) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde
PubChem CID142624939
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde
SMILESCOc1ccc2c(c1)S(=O)C(c1ccccc1C)=C2Oc1ccc(C=O)cc1
InChIInChI=1S/C23H18O4S/c1-15-5-3-4-6-19(15)23-22(27-17-9-7-16(14-24)8-10-17)20-12-11-18(26-2)13-21(20)28(23)25/h3-14H,1-2H3
InChIKeyBTEKJTJXRWHSNL-UHFFFAOYSA-N
XLogP4.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde?
The IUPAC name of 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde (CID 142624939) is 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde?
The canonical SMILES for 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde is COc1ccc2c(c1)S(=O)C(c1ccccc1C)=C2Oc1ccc(C=O)cc1.
What is the InChIKey of 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde?
The InChIKey is BTEKJTJXRWHSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-15-5-3-4-6-19(15)23-22(27-17-9-7-16(14-24)8-10-17)20-12-11-18(26-2)13-21(20)28(23)25/h3-14H,1-2H3.
What are the key properties of 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde?
4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde has a molecular weight of 390.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methoxy-2-(2-methylphenyl)-1-oxo-1-benzothiophen-3-yl]oxy]benzaldehyde is sourced from PubChem (CID 142624939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).