(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

C26H21NO3S — CID 135051835

IUPAC(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
SMILESCCS[C@@]12O[C@@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
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/t21-,22+,25+,26+/m1/s1
InChIKeyPVGDIMLIMWAWRG-HRHCJDDBSA-N
MW427.53 g/mol
LogP4.69
Rot. Bonds4

About (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

(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 (PubChem CID 135051835) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135051835
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name(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
SMILESCCS[C@@]12O[C@@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
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/t21-,22+,25+,26+/m1/s1
InChIKeyPVGDIMLIMWAWRG-HRHCJDDBSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS[C@@]12O[C@@](c3ccccc3)(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is PVGDIMLIMWAWRG-HRHCJDDBSA-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/t21-,22+,25+,26+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 135051835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).