[5,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

C21H21NO2S — CID 66786132

IUPAC[5,10-dimethyl-12-(4-methylphenyl)-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-c1ccc(C)cc1)CCC3C
InChIInChI=1S/C21H21NO2S/c1-11-5-8-15(9-6-11)17-18-16-10-7-12(2)20(16)25-21(18)22-13(3)19(17)24-14(4)23/h5-6,8-9,12H,7,10H2,1-4H3
InChIKeyQCROBIGIXIITOT-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.56
Rot. Bonds2

About [5,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate

[5,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (PubChem CID 66786132) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is [5,10-dimethyl-12-(4-methylphenyl)-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-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
PubChem CID66786132
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name[5,10-dimethyl-12-(4-methylphenyl)-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-c1ccc(C)cc1)CCC3C
InChIInChI=1S/C21H21NO2S/c1-11-5-8-15(9-6-11)17-18-16-10-7-12(2)20(16)25-21(18)22-13(3)19(17)24-14(4)23/h5-6,8-9,12H,7,10H2,1-4H3
InChIKeyQCROBIGIXIITOT-UHFFFAOYSA-N
XLogP5.56
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 66597519
CID 66597519
CID 66603347
CID 66603347
CID 90281853
CID 90281853
CID 69153889
CID 69153889
CID 69154956
CID 69154956
CID 14277637
CID 14277637
CID 49806343
CID 49806343
CID 49806345
CID 49806345
CID 66597212
CID 66597212
CID 66597288
CID 66597288
CID 66603338
CID 66603338
CID 66603464
CID 66603464

Frequently Asked Questions

What is the IUPAC name of [5,10-dimethyl-12-(4-methylphenyl)-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-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate (CID 66786132) is [5,10-dimethyl-12-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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-c1ccc(C)cc1)CCC3C.
What is the InChIKey of [5,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
The InChIKey is QCROBIGIXIITOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-11-5-8-15(9-6-11)17-18-16-10-7-12(2)20(16)25-21(18)22-13(3)19(17)24-14(4)23/h5-6,8-9,12H,7,10H2,1-4H3.
What are the key properties of [5,10-dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate?
[5,10-dimethyl-12-(4-methylphenyl)-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 351.47 g/mol, XLogP of 5.56, 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-(4-methylphenyl)-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 66786132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).