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

C20H14F3NO3S2 — CID 19020394

IUPACmethyl 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
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C20H14F3NO3S2/c1-27-19(26)14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-28-15-5-7-29-17(15)16(14)24/h2-5,7,9-10H,6,8H2,1H3
InChIKeyZYQAFEZWKUHCFQ-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.15
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-tetraene-14-carboxylate

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 (PubChem CID 19020394) has the molecular formula C20H14F3NO3S2 and a molecular weight of 437.46 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-tetraene-14-carboxylate.

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-tetraene-14-carboxylate
PubChem CID19020394
Molecular FormulaC20H14F3NO3S2
Molecular Weight437.46 g/mol
Exact Mass437.04
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-tetraene-14-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C20H14F3NO3S2/c1-27-19(26)14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-28-15-5-7-29-17(15)16(14)24/h2-5,7,9-10H,6,8H2,1H3
InChIKeyZYQAFEZWKUHCFQ-UHFFFAOYSA-N
XLogP5.15
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-tetraene-14-carboxylate with MolForge

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Related Compounds

Methyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 14770029
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
Methyl 8-(2-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 152510654
Methyl 8-(4-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 174256329
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
5,6-dihydro-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-8-one
CID 14666683
methyl 4,5-dihydro-7-oxo-8-phenyl-7H-thieno[2,3-a]quinolizine-10-carboxylate
CID 14666687
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
methyl 8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-11-carboxylate
CID 14666703
11-Oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid
CID 14666742
Ethyl 7-oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 11142684

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-tetraene-14-carboxylate?
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-tetraene-14-carboxylate (CID 19020394) 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-tetraene-14-carboxylate.
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-tetraene-14-carboxylate?
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-tetraene-14-carboxylate is COC(=O)c1cc(-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-tetraene-14-carboxylate?
The InChIKey is ZYQAFEZWKUHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S2/c1-27-19(26)14-10-13(11-3-2-4-12(9-11)20(21,22)23)18(25)24-6-8-28-15-5-7-29-17(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-tetraene-14-carboxylate?
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 has a molecular weight of 437.46 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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-tetraene-14-carboxylate is sourced from PubChem (CID 19020394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).