12-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 142642095

IUPAC12-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)c2sc3ncc(-c4ccccc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7/h1-6H,(H2,17,18,19,20)
InChIKeyBOKMSQATYQJGPJ-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.89
Rot. Bonds1

About 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

12-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 142642095) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 12-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 Name12-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 CID142642095
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name12-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)c2sc3ncc(-c4ccccc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7/h1-6H,(H2,17,18,19,20)
InChIKeyBOKMSQATYQJGPJ-UHFFFAOYSA-N
XLogP1.89
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Amino-6-(pyridin-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 766178
3-amino-N-(2-fluorophenyl)-6-(3-pyridinyl)-2-thieno[2,3-b]pyridinecarboxamide
CID 1962617
3-amino-N-(4-methylphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1086314
7-amino-N-[(2S)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 139578253
7-amino-N-[(2R)-2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]propyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 139578264
7-amino-3-methyl-N-[2-(4-piperazin-1-ylphenyl)ethyl]thieno[2,3-b]pyrazine-6-carboxamide
CID 139578266
7-amino-N-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-3-fluorophenyl]ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 145955564
7-amino-N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide
CID 145958090
2-(1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 1252847
2-chloro-N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyridine-3-carboxamide
CID 7087626
6-chloro-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)nicotinamide
CID 7087630
2-chloro-N-[3-(2-thiazolo[5,4-b]pyridinyl)phenyl]-3-pyridinecarboxamide
CID 7087637

Frequently Asked Questions

What is the IUPAC name of 12-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 12-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 142642095) is 12-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 12-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 12-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)c2sc3ncc(-c4ccccc4)nc3c2[nH]1.
What is the InChIKey of 12-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 BOKMSQATYQJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c19-12-11-9(17-14(20)18-12)10-13(21-11)15-6-8(16-10)7-4-2-1-3-5-7/h1-6H,(H2,17,18,19,20).
What are the key properties of 12-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?
12-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 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-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 142642095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).