1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C26H21NO3S — CID 15183577

IUPAC1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCSC12OC(c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C26H21NO3S/c1-2-31-26-20-16-10-9-15-19(20)25(30-26,17-11-5-3-6-12-17)21-22(26)24(29)27(23(21)28)18-13-7-4-8-14-18/h3-16,21-22H,2H2,1H3
InChIKeyPVGDIMLIMWAWRG-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.69
Rot. Bonds4

About 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 15183577) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID15183577
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCCSC12OC(c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C26H21NO3S/c1-2-31-26-20-16-10-9-15-19(20)25(30-26,17-11-5-3-6-12-17)21-22(26)24(29)27(23(21)28)18-13-7-4-8-14-18/h3-16,21-22H,2H2,1H3
InChIKeyPVGDIMLIMWAWRG-UHFFFAOYSA-N
XLogP4.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione with MolForge

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Related Compounds

(1R,8S,9S,13R)-11-(5-fluoro-2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 122400117
4,9-Epoxy-1H-benz[f]isoindole-1,3(2H)-dione, 3a,4,9,9a-tetrahydro-2,4,9-triphenyl-
CID 363013
11-Phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 12478110
1-Methyl-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 13221822
(1R,8S,9S,13R)-11-(2,5-dimethylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 122400118
(1S,8R,9R,13S)-11-(2-methylphenyl)-1,8-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 122400121
(1R,8S)-1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134936332
1-Dimethoxyphosphoryl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134972541
(1S,8R,9R,13S)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 134973723
(1S,8R)-1-[(E)-2-methoxyhept-2-en-3-yl]-11-phenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135002553
(1S,8S)-1-[(E)-2-methoxyhept-2-en-3-yl]-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135002953
(1R,8S,9S,13S)-1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 135051835

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 15183577) is 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is CCSC12OC(c3ccccc3)(c3ccccc31)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is PVGDIMLIMWAWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-2-31-26-20-16-10-9-15-19(20)25(30-26,17-11-5-3-6-12-17)21-22(26)24(29)27(23(21)28)18-13-7-4-8-14-18/h3-16,21-22H,2H2,1H3.
What are the key properties of 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 427.53 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-8,11-diphenyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 15183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).