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

C13H12N2O2S — CID 10777739

IUPAC7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
SMILESCCCOc1nc(=O)c2cccn2c2sccc12
InChIInChI=1S/C13H12N2O2S/c1-2-7-17-12-9-5-8-18-13(9)15-6-3-4-10(15)11(16)14-12/h3-6,8H,2,7H2,1H3
InChIKeyWIILGKDHCYSNHK-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.70
Rot. Bonds3

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

7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one (PubChem CID 10777739) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one.

Molecular Properties

Compound Name7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
PubChem CID10777739
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one
SMILESCCCOc1nc(=O)c2cccn2c2sccc12
InChIInChI=1S/C13H12N2O2S/c1-2-7-17-12-9-5-8-18-13(9)15-6-3-4-10(15)11(16)14-12/h3-6,8H,2,7H2,1H3
InChIKeyWIILGKDHCYSNHK-UHFFFAOYSA-N
XLogP2.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-propoxy-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-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one (CID 10777739) is 7-propoxy-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-propoxy-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-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one is CCCOc1nc(=O)c2cccn2c2sccc12.
What is the InChIKey of 7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
The InChIKey is WIILGKDHCYSNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-7-17-12-9-5-8-18-13(9)15-6-3-4-10(15)11(16)14-12/h3-6,8H,2,7H2,1H3.
What are the key properties of 7-propoxy-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-one?
7-propoxy-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 260.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propoxy-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 10777739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).