3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene

C19H14N2S — CID 118262871

IUPAC3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene
SMILESc1ccc(C2CNc3ncc4c(sc5ccccc54)c32)cc1
InChIInChI=1S/C19H14N2S/c1-2-6-12(7-3-1)14-10-20-19-17(14)18-15(11-21-19)13-8-4-5-9-16(13)22-18/h1-9,11,14H,10H2,(H,20,21)
InChIKeyOLUWJSNFPVAAFS-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.01
Rot. Bonds1

About 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene

3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene (PubChem CID 118262871) has the molecular formula C19H14N2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene.

Molecular Properties

Compound Name3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene
PubChem CID118262871
Molecular FormulaC19H14N2S
Molecular Weight302.40 g/mol
Exact Mass302.09
IUPAC Name3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene
SMILESc1ccc(C2CNc3ncc4c(sc5ccccc54)c32)cc1
InChIInChI=1S/C19H14N2S/c1-2-6-12(7-3-1)14-10-20-19-17(14)18-15(11-21-19)13-8-4-5-9-16(13)22-18/h1-9,11,14H,10H2,(H,20,21)
InChIKeyOLUWJSNFPVAAFS-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene?
The IUPAC name of 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene (CID 118262871) is 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene.
What is the SMILES notation for 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene?
The canonical SMILES for 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene is c1ccc(C2CNc3ncc4c(sc5ccccc54)c32)cc1.
What is the InChIKey of 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene?
The InChIKey is OLUWJSNFPVAAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S/c1-2-6-12(7-3-1)14-10-20-19-17(14)18-15(11-21-19)13-8-4-5-9-16(13)22-18/h1-9,11,14H,10H2,(H,20,21).
What are the key properties of 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene?
3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene has a molecular weight of 302.40 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene is sourced from PubChem (CID 118262871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).