5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

C10H10N2O2S — CID 14327980

IUPAC5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCCc1cc2nc3n(c(=O)c2s1)CCO3
InChIInChI=1S/C10H10N2O2S/c1-2-6-5-7-8(15-6)9(13)12-3-4-14-10(12)11-7/h5H,2-4H2,1H3
InChIKeyIWYOSWBBDBWJHH-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.41
Rot. Bonds1

About 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one

5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (PubChem CID 14327980) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
PubChem CID14327980
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one
SMILESCCc1cc2nc3n(c(=O)c2s1)CCO3
InChIInChI=1S/C10H10N2O2S/c1-2-6-5-7-8(15-6)9(13)12-3-4-14-10(12)11-7/h5H,2-4H2,1H3
InChIKeyIWYOSWBBDBWJHH-UHFFFAOYSA-N
XLogP1.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The IUPAC name of 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one (CID 14327980) is 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is CCc1cc2nc3n(c(=O)c2s1)CCO3.
What is the InChIKey of 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
The InChIKey is IWYOSWBBDBWJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-2-6-5-7-8(15-6)9(13)12-3-4-14-10(12)11-7/h5H,2-4H2,1H3.
What are the key properties of 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one?
5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-10-oxa-4-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 14327980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).