14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

C15H8N6OS2 — CID 24796220

IUPAC14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESO=c1c2sc3nccnc3c2nc2n(-c3ccccc3)c(=S)[nH]n12
InChIInChI=1S/C15H8N6OS2/c22-13-11-9(10-12(24-11)17-7-6-16-10)18-14-20(15(23)19-21(13)14)8-4-2-1-3-5-8/h1-7H,(H,19,23)
InChIKeyYSAJTSWJFZYJIU-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.70
Rot. Bonds1

About 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one

14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (PubChem CID 24796220) has the molecular formula C15H8N6OS2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.

Molecular Properties

Compound Name14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
PubChem CID24796220
Molecular FormulaC15H8N6OS2
Molecular Weight352.40 g/mol
Exact Mass352.02
IUPAC Name14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one
SMILESO=c1c2sc3nccnc3c2nc2n(-c3ccccc3)c(=S)[nH]n12
InChIInChI=1S/C15H8N6OS2/c22-13-11-9(10-12(24-11)17-7-6-16-10)18-14-20(15(23)19-21(13)14)8-4-2-1-3-5-8/h1-7H,(H,19,23)
InChIKeyYSAJTSWJFZYJIU-UHFFFAOYSA-N
XLogP2.70
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one with MolForge

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Related Compounds

4,5-dimethyl-10-phenyl-11-sulfanylidene-6-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 102428147
4-ethoxy-5-[4-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155824
4-ethoxy-5-[3-(4-ethoxy-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155835
5-[3-(6-oxo-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)phenyl]-4-piperidin-1-yl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155829
4-(4-tert-butylphenoxy)-5-[4-[4-(4-tert-butylphenoxy)-6-oxo-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl]phenyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 102155822
3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione
CID 1480229
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 101005680
3-phenyl-4,6-bis(sulfanylidene)-1,3,5-thiadiazinan-2-one
CID 14201302
3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
CID 11294402
1-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 91733938

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The IUPAC name of 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one (CID 24796220) is 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one.
What is the SMILES notation for 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The canonical SMILES for 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is O=c1c2sc3nccnc3c2nc2n(-c3ccccc3)c(=S)[nH]n12.
What is the InChIKey of 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
The InChIKey is YSAJTSWJFZYJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N6OS2/c22-13-11-9(10-12(24-11)17-7-6-16-10)18-14-20(15(23)19-21(13)14)8-4-2-1-3-5-8/h1-7H,(H,19,23).
What are the key properties of 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one?
14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one has a molecular weight of 352.40 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-13-sulfanylidene-8-thia-3,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one is sourced from PubChem (CID 24796220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).