methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate

C20H14F3NO4S2 — CID 70352225

IUPACmethyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate
SMILESCOC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C20H14F3NO4S2/c1-27-19(26)28-14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-29-15-5-7-30-17(15)16(14)24/h2-5,7,9-10H,6,8H2,1H3
InChIKeyCCSOFRLFWDDRRD-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.51
Rot. Bonds2

About methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate

methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate (PubChem CID 70352225) has the molecular formula C20H14F3NO4S2 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate.

Molecular Properties

Compound Namemethyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate
PubChem CID70352225
Molecular FormulaC20H14F3NO4S2
Molecular Weight453.46 g/mol
Exact Mass453.03
IUPAC Namemethyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate
SMILESCOC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C20H14F3NO4S2/c1-27-19(26)28-14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-29-15-5-7-30-17(15)16(14)24/h2-5,7,9-10H,6,8H2,1H3
InChIKeyCCSOFRLFWDDRRD-UHFFFAOYSA-N
XLogP5.51
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate with MolForge

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Related Compounds

[8-(3-Fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] methyl carbonate
CID 17993308
Methyl 11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 19020394
[8-(3-Fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] hydrogen carbonate
CID 70352147
Tert-butyl [8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizin-10-yl] carbonate
CID 70352670
Methyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 14666679
methyl 5,6-dihydro-8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepine-11-carboxylate 4-oxide
CID 14666681
methyl 5-chloro-5,6-dihydro-8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-11-carboxylate
CID 14666701
Tert-butyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 14770180
Tert-butyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 14770187
Methyl 11-oxo-12-phenyl-3-thia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 14770192
Tert-butyl (7-oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-10-yl) carbonate
CID 17993272
(7-Oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-10-yl) propan-2-yl carbonate
CID 17993303

Frequently Asked Questions

What is the IUPAC name of methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate?
The IUPAC name of methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate (CID 70352225) is methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate.
What is the SMILES notation for methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate?
The canonical SMILES for methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate is COC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2c1-c1sccc1SCC2.
What is the InChIKey of methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate?
The InChIKey is CCSOFRLFWDDRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO4S2/c1-27-19(26)28-14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-29-15-5-7-30-17(15)16(14)24/h2-5,7,9-10H,6,8H2,1H3.
What are the key properties of methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate?
methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate has a molecular weight of 453.46 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate is sourced from PubChem (CID 70352225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).