18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one

C19H10N6OS — CID 1184213

IUPAC18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c3nnnn3n12
InChIInChI=1S/C19H10N6OS/c26-19-15-14(11-6-2-1-3-7-11)10-27-18(15)20-16-12-8-4-5-9-13(12)17-21-22-23-25(17)24(16)19/h1-10H
InChIKeyIZTFFUIDQIFRAZ-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.17
Rot. Bonds1

About 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one

18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one (PubChem CID 1184213) has the molecular formula C19H10N6OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one.

Molecular Properties

Compound Name18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
PubChem CID1184213
Molecular FormulaC19H10N6OS
Molecular Weight370.40 g/mol
Exact Mass370.06
IUPAC Name18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one
SMILESO=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c3nnnn3n12
InChIInChI=1S/C19H10N6OS/c26-19-15-14(11-6-2-1-3-7-11)10-27-18(15)20-16-12-8-4-5-9-13(12)17-21-22-23-25(17)24(16)19/h1-10H
InChIKeyIZTFFUIDQIFRAZ-UHFFFAOYSA-N
XLogP3.17
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The IUPAC name of 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one (CID 1184213) is 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one.
What is the SMILES notation for 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The canonical SMILES for 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one is O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c3nnnn3n12.
What is the InChIKey of 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
The InChIKey is IZTFFUIDQIFRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N6OS/c26-19-15-14(11-6-2-1-3-7-11)10-27-18(15)20-16-12-8-4-5-9-13(12)17-21-22-23-25(17)24(16)19/h1-10H.
What are the key properties of 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one?
18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one has a molecular weight of 370.40 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-16-thia-1,2,3,4,5,14-hexazapentacyclo[11.7.0.02,6.07,12.015,19]icosa-3,5,7,9,11,13,15(19),17-octaen-20-one is sourced from PubChem (CID 1184213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).