5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

C14H13ClN4OS — CID 162328198

IUPAC5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCNC3
InChIInChI=1S/C14H12N4OS.ClH/c19-13-11-8-4-6-15-7-10(8)20-14(11)18-12(17-13)9-3-1-2-5-16-9;/h1-3,5,15H,4,6-7H2,(H,17,18,19);1H
InChIKeyYIIZRNDCVJXLEV-UHFFFAOYSA-N
MW320.81 g/mol
LogP2.11
Rot. Bonds1

About 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride

5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (PubChem CID 162328198) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.

Molecular Properties

Compound Name5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
PubChem CID162328198
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCNC3
InChIInChI=1S/C14H12N4OS.ClH/c19-13-11-8-4-6-15-7-10(8)20-14(11)18-12(17-13)9-3-1-2-5-16-9;/h1-3,5,15H,4,6-7H2,(H,17,18,19);1H
InChIKeyYIIZRNDCVJXLEV-UHFFFAOYSA-N
XLogP2.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride with MolForge

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Related Compounds

5-(4,5-dimethyl-1H-imidazol-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;2-pyridin-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;5-pyridin-2-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 162235505
2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 124568259
12-[7-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-7-yl)-1,3-benzodioxol-4-yl]-5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 142506730
6-methyl-2-pyridin-2-yl-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888998
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
4-(4-pyridin-2-ylbutyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50975714
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
4-hydroxy-5-iodo-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 66285358
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-methoxyethyl 5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888962

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The IUPAC name of 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride (CID 162328198) is 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride.
What is the SMILES notation for 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The canonical SMILES for 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is Cl.O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCNC3.
What is the InChIKey of 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
The InChIKey is YIIZRNDCVJXLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS.ClH/c19-13-11-8-4-6-15-7-10(8)20-14(11)18-12(17-13)9-3-1-2-5-16-9;/h1-3,5,15H,4,6-7H2,(H,17,18,19);1H.
What are the key properties of 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride?
5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride has a molecular weight of 320.81 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;hydrochloride is sourced from PubChem (CID 162328198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).