2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one

C24H26N2OS — CID 14575154

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC(C)=CCC/C(C)=C/CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H26N2OS/c1-18(2)10-9-11-19(3)16-17-28-24-25-22-15-8-7-14-21(22)23(27)26(24)20-12-5-4-6-13-20/h4-8,10,12-16H,9,11,17H2,1-3H3/b19-16+
InChIKeyRRCDAXKOCLMRJU-KNTRCKAVSA-N
MW390.55 g/mol
LogP6.17
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 14575154) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID14575154
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one
SMILESCC(C)=CCC/C(C)=C/CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H26N2OS/c1-18(2)10-9-11-19(3)16-17-28-24-25-22-15-8-7-14-21(22)23(27)26(24)20-12-5-4-6-13-20/h4-8,10,12-16H,9,11,17H2,1-3H3/b19-16+
InChIKeyRRCDAXKOCLMRJU-KNTRCKAVSA-N
XLogP6.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one with MolForge

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Related Compounds

2-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 1418230
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
3-(4-chlorophenyl)-2-prop-2-enylsulfanylquinazolin-4-one
CID 8007787
2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[(3,5-dimethylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18225738
6-hydroxy-3-phenyl-2-prop-2-enylsulfanylquinazolin-4-one
CID 177325805
N-(4-acetamidophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4543308
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one (CID 14575154) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one is CC(C)=CCC/C(C)=C/CSc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is RRCDAXKOCLMRJU-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-18(2)10-9-11-19(3)16-17-28-24-25-22-15-8-7-14-21(22)23(27)26(24)20-12-5-4-6-13-20/h4-8,10,12-16H,9,11,17H2,1-3H3/b19-16+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 390.55 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 14575154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).