11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C13H12N2O2S — CID 54676439

IUPAC11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCc1nc2sc3c(O)cc(=O)[nH]c3c2cc1C
InChIInChI=1S/C13H12N2O2S/c1-3-8-6(2)4-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h4-5H,3H2,1-2H3,(H2,15,16,17)
InChIKeyQWMOYZZAFHNQKO-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.71
Rot. Bonds1

About 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 54676439) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID54676439
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCc1nc2sc3c(O)cc(=O)[nH]c3c2cc1C
InChIInChI=1S/C13H12N2O2S/c1-3-8-6(2)4-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h4-5H,3H2,1-2H3,(H2,15,16,17)
InChIKeyQWMOYZZAFHNQKO-UHFFFAOYSA-N
XLogP2.71
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 54676439) is 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CCc1nc2sc3c(O)cc(=O)[nH]c3c2cc1C.
What is the InChIKey of 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is QWMOYZZAFHNQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-3-8-6(2)4-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h4-5H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 260.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-6-hydroxy-12-methyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 54676439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).