6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

C17H12N2O2S — CID 54690850

IUPAC6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H12N2O2S/c1-9-7-11(10-5-3-2-4-6-10)14-15-16(22-17(14)18-9)12(20)8-13(21)19-15/h2-8H,1H3,(H2,19,20,21)
InChIKeyRNEJAXWYSZGXSP-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.82
Rot. Bonds1

About 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (PubChem CID 54690850) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.

Molecular Properties

Compound Name6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
PubChem CID54690850
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Name6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESCc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H12N2O2S/c1-9-7-11(10-5-3-2-4-6-10)14-15-16(22-17(14)18-9)12(20)8-13(21)19-15/h2-8H,1H3,(H2,19,20,21)
InChIKeyRNEJAXWYSZGXSP-UHFFFAOYSA-N
XLogP3.82
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The IUPAC name of 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (CID 54690850) is 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.
What is the SMILES notation for 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The canonical SMILES for 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is Cc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12.
What is the InChIKey of 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The InChIKey is RNEJAXWYSZGXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-9-7-11(10-5-3-2-4-6-10)14-15-16(22-17(14)18-9)12(20)8-13(21)19-15/h2-8H,1H3,(H2,19,20,21).
What are the key properties of 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one has a molecular weight of 308.36 g/mol, XLogP of 3.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-11-methyl-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is sourced from PubChem (CID 54690850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).