5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C16H15N3O2S — CID 126830724

IUPAC5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)[nH]1
InChIInChI=1S/C16H15N3O2S/c20-12-8-4-6-10(17-12)14-18-15(21)13-9-5-2-1-3-7-11(9)22-16(13)19-14/h4,6,8H,1-3,5,7H2,(H,17,20)(H,18,19,21)
InChIKeyQQRZTBCFOMUKAT-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.61
Rot. Bonds1

About 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 126830724) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID126830724
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)[nH]1
InChIInChI=1S/C16H15N3O2S/c20-12-8-4-6-10(17-12)14-18-15(21)13-9-5-2-1-3-7-11(9)22-16(13)19-14/h4,6,8H,1-3,5,7H2,(H,17,20)(H,18,19,21)
InChIKeyQQRZTBCFOMUKAT-UHFFFAOYSA-N
XLogP2.61
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
2-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13121529
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125

Frequently Asked Questions

What is the IUPAC name of 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 126830724) is 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)[nH]1.
What is the InChIKey of 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is QQRZTBCFOMUKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-12-8-4-6-10(17-12)14-18-15(21)13-9-5-2-1-3-7-11(9)22-16(13)19-14/h4,6,8H,1-3,5,7H2,(H,17,20)(H,18,19,21).
What are the key properties of 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 313.38 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 126830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).