5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

C13H15NO2S — CID 4633853

IUPAC5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
SMILESCc1nc2sc3c(c2c(=O)o1)CCCCCC3
InChIInChI=1S/C13H15NO2S/c1-8-14-12-11(13(15)16-8)9-6-4-2-3-5-7-10(9)17-12/h2-7H2,1H3
InChIKeyUBYGLXJTUDXJHK-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.22
Rot. Bonds

About 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one (PubChem CID 4633853) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
PubChem CID4633853
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
SMILESCc1nc2sc3c(c2c(=O)o1)CCCCCC3
InChIInChI=1S/C13H15NO2S/c1-8-14-12-11(13(15)16-8)9-6-4-2-3-5-7-10(9)17-12/h2-7H2,1H3
InChIKeyUBYGLXJTUDXJHK-UHFFFAOYSA-N
XLogP3.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[cyclohexyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10663370
10-cyclohexyl-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 17390918
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 1251217
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
methyl 4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-2-yl)ethenyl]benzoate
CID 3910502
19-thia-2-azatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18)-tetraen-11-amine
CID 2330392
5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 5027363
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one (CID 4633853) is 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one is Cc1nc2sc3c(c2c(=O)o1)CCCCCC3.
What is the InChIKey of 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
The InChIKey is UBYGLXJTUDXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8-14-12-11(13(15)16-8)9-6-4-2-3-5-7-10(9)17-12/h2-7H2,1H3.
What are the key properties of 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one?
5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one has a molecular weight of 249.33 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4633853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).