13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol

C22H18N2O2S — CID 146426562

IUPAC13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol
SMILESSC1(c2ccccc2)COc2ccccc2N=C=Nc2ccccc2OC1
InChIInChI=1S/C22H18N2O2S/c27-22(17-8-2-1-3-9-17)14-25-20-12-6-4-10-18(20)23-16-24-19-11-5-7-13-21(19)26-15-22/h1-13,27H,14-15H2
InChIKeyNDWYWHVMDYXQFN-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.42
Rot. Bonds1

About 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol

13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol (PubChem CID 146426562) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol.

Molecular Properties

Compound Name13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol
PubChem CID146426562
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol
SMILESSC1(c2ccccc2)COc2ccccc2N=C=Nc2ccccc2OC1
InChIInChI=1S/C22H18N2O2S/c27-22(17-8-2-1-3-9-17)14-25-20-12-6-4-10-18(20)23-16-24-19-11-5-7-13-21(19)26-15-22/h1-13,27H,14-15H2
InChIKeyNDWYWHVMDYXQFN-UHFFFAOYSA-N
XLogP5.42
TPSA43.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol?
The IUPAC name of 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol (CID 146426562) is 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol.
What is the SMILES notation for 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol?
The canonical SMILES for 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol is SC1(c2ccccc2)COc2ccccc2N=C=Nc2ccccc2OC1.
What is the InChIKey of 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol?
The InChIKey is NDWYWHVMDYXQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c27-22(17-8-2-1-3-9-17)14-25-20-12-6-4-10-18(20)23-16-24-19-11-5-7-13-21(19)26-15-22/h1-13,27H,14-15H2.
What are the key properties of 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol?
13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol has a molecular weight of 374.47 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-11,15-dioxa-2,4-diazatricyclo[14.4.0.05,10]icosa-1(20),2,3,5,7,9,16,18-octaene-13-thiol is sourced from PubChem (CID 146426562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).