4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C24H20N2OS — CID 142980874

IUPAC4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(/N=N/c2ccc(C)cc2)c2cc3ccccc3s2)C=C(C)C1=O
InChIInChI=1S/C24H20N2OS/c1-15-8-10-20(11-9-15)25-26-23(19-12-16(2)24(27)17(3)13-19)22-14-18-6-4-5-7-21(18)28-22/h4-14H,1-3H3/b26-25+
InChIKeyAKQYJSPEKUKOOC-OCEACIFDSA-N
MW384.50 g/mol
LogP7.18
Rot. Bonds3

About 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 142980874) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID142980874
Molecular FormulaC24H20N2OS
Molecular Weight384.50 g/mol
Exact Mass384.13
IUPAC Name4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C(/N=N/c2ccc(C)cc2)c2cc3ccccc3s2)C=C(C)C1=O
InChIInChI=1S/C24H20N2OS/c1-15-8-10-20(11-9-15)25-26-23(19-12-16(2)24(27)17(3)13-19)22-14-18-6-4-5-7-21(18)28-22/h4-14H,1-3H3/b26-25+
InChIKeyAKQYJSPEKUKOOC-OCEACIFDSA-N
XLogP7.18
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 142980874) is 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C(/N=N/c2ccc(C)cc2)c2cc3ccccc3s2)C=C(C)C1=O.
What is the InChIKey of 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is AKQYJSPEKUKOOC-OCEACIFDSA-N. The full InChI is InChI=1S/C24H20N2OS/c1-15-8-10-20(11-9-15)25-26-23(19-12-16(2)24(27)17(3)13-19)22-14-18-6-4-5-7-21(18)28-22/h4-14H,1-3H3/b26-25+.
What are the key properties of 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 384.50 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-2-yl-[(4-methylphenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 142980874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).