5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C13H12N2O2S — CID 57402169

IUPAC5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCn1ccc2c(sc3nccc(OC)c32)c1=O
InChIInChI=1S/C13H12N2O2S/c1-3-15-7-5-8-10-9(17-2)4-6-14-12(10)18-11(8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyGHOFJCOLOLFEEA-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.64
Rot. Bonds2

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

5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 57402169) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID57402169
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCn1ccc2c(sc3nccc(OC)c32)c1=O
InChIInChI=1S/C13H12N2O2S/c1-3-15-7-5-8-10-9(17-2)4-6-14-12(10)18-11(8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyGHOFJCOLOLFEEA-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 57402169) is 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCn1ccc2c(sc3nccc(OC)c32)c1=O.
What is the InChIKey of 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is GHOFJCOLOLFEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-3-15-7-5-8-10-9(17-2)4-6-14-12(10)18-11(8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 260.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-13-methoxy-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 57402169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).