12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride

C14H10Cl2N4O2S — CID 142642104

IUPAC12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2sc3ccc(-c4cccnc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S.2ClH/c19-13-12-11(17-14(20)18-13)10-9(21-12)4-3-8(16-10)7-2-1-5-15-6-7;;/h1-6H,(H2,17,18,19,20);2*1H
InChIKeyOAKMGCZBASPDPT-UHFFFAOYSA-N
MW369.23 g/mol
LogP2.73
Rot. Bonds1

About 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride

12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride (PubChem CID 142642104) has the molecular formula C14H10Cl2N4O2S and a molecular weight of 369.23 g/mol. Its IUPAC name is 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride.

Molecular Properties

Compound Name12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
PubChem CID142642104
Molecular FormulaC14H10Cl2N4O2S
Molecular Weight369.23 g/mol
Exact Mass367.99
IUPAC Name12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
SMILESCl.Cl.O=c1[nH]c(=O)c2sc3ccc(-c4cccnc4)nc3c2[nH]1
InChIInChI=1S/C14H8N4O2S.2ClH/c19-13-12-11(17-14(20)18-13)10-9(21-12)4-3-8(16-10)7-2-1-5-15-6-7;;/h1-6H,(H2,17,18,19,20);2*1H
InChIKeyOAKMGCZBASPDPT-UHFFFAOYSA-N
XLogP2.73
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride with MolForge

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Related Compounds

6-chloro-5-pyridin-3-yl-1H-pyrimidine-2,4-dione;hydrochloride
CID 23730934
5-pyridin-3-yl-1H-pyrimidine-2,4-dione;hydrochloride
CID 155294297
12-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 142642156
2,6-dipyridin-3-ylpyridine
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3-pyridin-3-yl-1H-pyridazin-6-one;hydrochloride
CID 126796349
4-pyridin-3-yl-1,2,5-thiadiazol-3-one
CID 70007227
2-pyridin-3-ylpyridine;dihydrochloride
CID 67024611
8-methyl-2-pyridin-3-ylquinoline
CID 125496977
2-pyridin-3-ylbenzo[e][1,3]benzothiazole
CID 13407323
2-amino-5-bromo-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135480668
2-[3,5-bis[6-[6-(6-pyridin-3-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]phenyl]-6-[6-(6-pyridin-3-yl-2-pyridinyl)-2-pyridinyl]pyridine
CID 58090487
2-pyridin-3-yl-1,5-naphthyridine
CID 151981661

Frequently Asked Questions

What is the IUPAC name of 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The IUPAC name of 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride (CID 142642104) is 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride.
What is the SMILES notation for 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The canonical SMILES for 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride is Cl.Cl.O=c1[nH]c(=O)c2sc3ccc(-c4cccnc4)nc3c2[nH]1.
What is the InChIKey of 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
The InChIKey is OAKMGCZBASPDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S.2ClH/c19-13-12-11(17-14(20)18-13)10-9(21-12)4-3-8(16-10)7-2-1-5-15-6-7;;/h1-6H,(H2,17,18,19,20);2*1H.
What are the key properties of 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride?
12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride has a molecular weight of 369.23 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-3-yl-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride is sourced from PubChem (CID 142642104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).