5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

C10H10N2O2S — CID 14448857

IUPAC5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CCCO3
InChIInChI=1S/C10H10N2O2S/c1-6-5-7-8(15-6)9(13)12-3-2-4-14-10(12)11-7/h5H,2-4H2,1H3
InChIKeyIWTSPTRZJWHYIT-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.55
Rot. Bonds

About 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (PubChem CID 14448857) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
PubChem CID14448857
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCc1cc2nc3n(c(=O)c2s1)CCCO3
InChIInChI=1S/C10H10N2O2S/c1-6-5-7-8(15-6)9(13)12-3-2-4-14-10(12)11-7/h5H,2-4H2,1H3
InChIKeyIWTSPTRZJWHYIT-UHFFFAOYSA-N
XLogP1.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The IUPAC name of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (CID 14448857) is 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.
What is the SMILES notation for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The canonical SMILES for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is Cc1cc2nc3n(c(=O)c2s1)CCCO3.
What is the InChIKey of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The InChIKey is IWTSPTRZJWHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c1-6-5-7-8(15-6)9(13)12-3-2-4-14-10(12)11-7/h5H,2-4H2,1H3.
What are the key properties of 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one has a molecular weight of 222.27 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-10-oxa-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is sourced from PubChem (CID 14448857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).