9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one

C17H14N2O2S — CID 10804896

IUPAC9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
SMILESO=C1NC(OCc2ccccc2)c2cccn2-c2sccc21
InChIInChI=1S/C17H14N2O2S/c20-15-13-8-10-22-17(13)19-9-4-7-14(19)16(18-15)21-11-12-5-2-1-3-6-12/h1-10,16H,11H2,(H,18,20)
InChIKeyMXALLQBTZQOPJU-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.50
Rot. Bonds3

About 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one

9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one (PubChem CID 10804896) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one.

Molecular Properties

Compound Name9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
PubChem CID10804896
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one
SMILESO=C1NC(OCc2ccccc2)c2cccn2-c2sccc21
InChIInChI=1S/C17H14N2O2S/c20-15-13-8-10-22-17(13)19-9-4-7-14(19)16(18-15)21-11-12-5-2-1-3-6-12/h1-10,16H,11H2,(H,18,20)
InChIKeyMXALLQBTZQOPJU-UHFFFAOYSA-N
XLogP3.50
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The IUPAC name of 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one (CID 10804896) is 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one.
What is the SMILES notation for 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The canonical SMILES for 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one is O=C1NC(OCc2ccccc2)c2cccn2-c2sccc21.
What is the InChIKey of 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
The InChIKey is MXALLQBTZQOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-15-13-8-10-22-17(13)19-9-4-7-14(19)16(18-15)21-11-12-5-2-1-3-6-12/h1-10,16H,11H2,(H,18,20).
What are the key properties of 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one?
9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one has a molecular weight of 310.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenylmethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-7-one is sourced from PubChem (CID 10804896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).