3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C14H8N4O2S — CID 141001732

IUPAC3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2c1sc1nccnc12
InChIInChI=1S/C14H8N4O2S/c19-12-11-10(9-13(21-11)16-7-6-15-9)18(14(20)17-12)8-4-2-1-3-5-8/h1-7H,(H,17,19,20)
InChIKeyNGJSARYCFZTLBI-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.68
Rot. Bonds1

About 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 141001732) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

Compound Name3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
PubChem CID141001732
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
SMILESO=c1[nH]c(=O)n(-c2ccccc2)c2c1sc1nccnc12
InChIInChI=1S/C14H8N4O2S/c19-12-11-10(9-13(21-11)16-7-6-15-9)18(14(20)17-12)8-4-2-1-3-5-8/h1-7H,(H,17,19,20)
InChIKeyNGJSARYCFZTLBI-UHFFFAOYSA-N
XLogP1.68
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione with MolForge

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Related Compounds

7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 145958090
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 155561034
US20250154162, Example 3
CID 169781058
US20250154162, Example 21
CID 176733461
US20250154162, Example 37
CID 176733477
US20250154162, Example 46
CID 176733486
US20250154162, Example 49
CID 176733489
7-amino-N-[2-[4-(2,5-difluoropiperazin-1-yl)phenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 175190304
8-Thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 323536
US20250154162, Example 1
CID 169103297
US20250154162, Example 4
CID 176733445

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The IUPAC name of 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 141001732) is 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.
What is the SMILES notation for 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The canonical SMILES for 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is O=c1[nH]c(=O)n(-c2ccccc2)c2c1sc1nccnc12.
What is the InChIKey of 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
The InChIKey is NGJSARYCFZTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c19-12-11-10(9-13(21-11)16-7-6-15-9)18(14(20)17-12)8-4-2-1-3-5-8/h1-7H,(H,17,19,20).
What are the key properties of 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 296.31 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 141001732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).