1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine

C24H17N3O2S — CID 140974063

IUPAC1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine
SMILESC1=COCS(c2nnc(-c3cccc4c3Nc3ccccc3O4)c3ccccc23)=C1
InChIInChI=1S/C24H17N3O2S/c1-2-8-17-16(7-1)22(26-27-24(17)30-14-6-13-28-15-30)18-9-5-12-21-23(18)25-19-10-3-4-11-20(19)29-21/h1-14,25H,15H2
InChIKeyAJBRXFQLKHDUOW-UHFFFAOYSA-N
MW411.49 g/mol
LogP6.08
Rot. Bonds2

About 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine

1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine (PubChem CID 140974063) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine.

Molecular Properties

Compound Name1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine
PubChem CID140974063
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine
SMILESC1=COCS(c2nnc(-c3cccc4c3Nc3ccccc3O4)c3ccccc23)=C1
InChIInChI=1S/C24H17N3O2S/c1-2-8-17-16(7-1)22(26-27-24(17)30-14-6-13-28-15-30)18-9-5-12-21-23(18)25-19-10-3-4-11-20(19)29-21/h1-14,25H,15H2
InChIKeyAJBRXFQLKHDUOW-UHFFFAOYSA-N
XLogP6.08
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethoxyphenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 2939528
N-[2-(difluoromethoxy)phenyl]-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 24386592
(2R)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 40147850
(2S)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 40147851
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 42898774
N-(2-ethoxyphenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 46629972
N-[2-(difluoromethoxy)phenyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylpropanamide
CID 60259492
N-[2-(difluoromethoxy)phenyl]-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 60349387
1-phthalazin-1-yl-10H-phenoxazine
CID 173142694
1-[6-(3-methoxyphenyl)pyridazin-3-yl]-10H-phenoxazine
CID 175870984
N-(2-ethoxyphenyl)-2-((6-(3-methoxyphenyl)pyridazin-3-yl)thio)acetamide
CID 7502860
(2S)-N-(2-methoxyphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 7580490

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine?
The IUPAC name of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine (CID 140974063) is 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine.
What is the SMILES notation for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine?
The canonical SMILES for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine is C1=COCS(c2nnc(-c3cccc4c3Nc3ccccc3O4)c3ccccc23)=C1.
What is the InChIKey of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine?
The InChIKey is AJBRXFQLKHDUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-2-8-17-16(7-1)22(26-27-24(17)30-14-6-13-28-15-30)18-9-5-12-21-23(18)25-19-10-3-4-11-20(19)29-21/h1-14,25H,15H2.
What are the key properties of 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine?
1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine has a molecular weight of 411.49 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxa-3λ4-thiacyclohexa-3,5-dien-3-yl)phthalazin-1-yl]-10H-phenoxazine is sourced from PubChem (CID 140974063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).