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

C12H10N2O2S — CID 10800440

IUPAC7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
SMILESCCOc1nc(=O)c2cccn2c2sccc12
InChIInChI=1S/C12H10N2O2S/c1-2-16-11-8-5-7-17-12(8)14-6-3-4-9(14)10(15)13-11/h3-7H,2H2,1H3
InChIKeyJKUKNFNTXRRQTD-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.31
Rot. Bonds2

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

7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one (PubChem CID 10800440) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one.

Molecular Properties

Compound Name7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
PubChem CID10800440
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
SMILESCCOc1nc(=O)c2cccn2c2sccc12
InChIInChI=1S/C12H10N2O2S/c1-2-16-11-8-5-7-17-12(8)14-6-3-4-9(14)10(15)13-11/h3-7H,2H2,1H3
InChIKeyJKUKNFNTXRRQTD-UHFFFAOYSA-N
XLogP2.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-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 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
The IUPAC name of 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one (CID 10800440) is 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one.
What is the SMILES notation for 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
The canonical SMILES for 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one is CCOc1nc(=O)c2cccn2c2sccc12.
What is the InChIKey of 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
The InChIKey is JKUKNFNTXRRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-2-16-11-8-5-7-17-12(8)14-6-3-4-9(14)10(15)13-11/h3-7H,2H2,1H3.
What are the key properties of 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one has a molecular weight of 246.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one is sourced from PubChem (CID 10800440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).