(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate

C20H19NO2S — CID 66785579

IUPAC(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate
SMILESCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccccc1)CCC3C
InChIInChI=1S/C20H19NO2S/c1-11-9-10-15-17-16(14-7-5-4-6-8-14)18(23-13(3)22)12(2)21-20(17)24-19(11)15/h4-8,11H,9-10H2,1-3H3
InChIKeyOZZNGEAAMDVTKL-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.25
Rot. Bonds2

About (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate

(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate (PubChem CID 66785579) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate.

Molecular Properties

Compound Name(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate
PubChem CID66785579
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate
SMILESCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccccc1)CCC3C
InChIInChI=1S/C20H19NO2S/c1-11-9-10-15-17-16(14-7-5-4-6-8-14)18(23-13(3)22)12(2)21-20(17)24-19(11)15/h4-8,11H,9-10H2,1-3H3
InChIKeyOZZNGEAAMDVTKL-UHFFFAOYSA-N
XLogP5.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate?
The IUPAC name of (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate (CID 66785579) is (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate.
What is the SMILES notation for (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate?
The canonical SMILES for (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate is CC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccccc1)CCC3C.
What is the InChIKey of (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate?
The InChIKey is OZZNGEAAMDVTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-11-9-10-15-17-16(14-7-5-4-6-8-14)18(23-13(3)22)12(2)21-20(17)24-19(11)15/h4-8,11H,9-10H2,1-3H3.
What are the key properties of (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate?
(5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate has a molecular weight of 337.44 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,10-dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate is sourced from PubChem (CID 66785579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).