13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one

C11H12N2O2S — CID 156504812

IUPAC13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one
SMILESCNC1COCc2[nH]c(=O)c3ccsc3c21
InChIInChI=1S/C11H12N2O2S/c1-12-7-4-15-5-8-9(7)10-6(2-3-16-10)11(14)13-8/h2-3,7,12H,4-5H2,1H3,(H,13,14)
InChIKeyRAMKQSSYIHPYQQ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.38
Rot. Bonds1

About 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one

13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one (PubChem CID 156504812) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one.

Molecular Properties

Compound Name13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one
PubChem CID156504812
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one
SMILESCNC1COCc2[nH]c(=O)c3ccsc3c21
InChIInChI=1S/C11H12N2O2S/c1-12-7-4-15-5-8-9(7)10-6(2-3-16-10)11(14)13-8/h2-3,7,12H,4-5H2,1H3,(H,13,14)
InChIKeyRAMKQSSYIHPYQQ-UHFFFAOYSA-N
XLogP1.38
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one?
The IUPAC name of 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one (CID 156504812) is 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one.
What is the SMILES notation for 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one?
The canonical SMILES for 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one is CNC1COCc2[nH]c(=O)c3ccsc3c21.
What is the InChIKey of 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one?
The InChIKey is RAMKQSSYIHPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-12-7-4-15-5-8-9(7)10-6(2-3-16-10)11(14)13-8/h2-3,7,12H,4-5H2,1H3,(H,13,14).
What are the key properties of 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one?
13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one has a molecular weight of 236.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(methylamino)-11-oxa-3-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-7-one is sourced from PubChem (CID 156504812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).