11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C18H12F3N3O4S — CID 176994817

IUPAC11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)[nH]c(=O)[nH]c23)c(OC)c1
InChIInChI=1S/C18H12F3N3O4S/c1-27-7-3-4-8(11(5-7)28-2)10-6-9(18(19,20)21)12-13-14(29-16(12)22-10)15(25)24-17(26)23-13/h3-6H,1-2H3,(H2,23,24,25,26)
InChIKeyJPELLJRTSGJWFT-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.53
Rot. Bonds3

About 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 176994817) has the molecular formula C18H12F3N3O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID176994817
Molecular FormulaC18H12F3N3O4S
Molecular Weight423.37 g/mol
Exact Mass423.05
IUPAC Name11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)[nH]c(=O)[nH]c23)c(OC)c1
InChIInChI=1S/C18H12F3N3O4S/c1-27-7-3-4-8(11(5-7)28-2)10-6-9(18(19,20)21)12-13-14(29-16(12)22-10)15(25)24-17(26)23-13/h3-6H,1-2H3,(H2,23,24,25,26)
InChIKeyJPELLJRTSGJWFT-UHFFFAOYSA-N
XLogP3.53
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Related Compounds

11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 42578402
11-(4-bromo-2-chlorophenyl)-13-(1,1-difluoroprop-2-enyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 176994850
11-(4-methoxyphenyl)-4-methyl-13-(trifluoromethyl)-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 1166638
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
11-(4-bromo-2-fluorophenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11632855
3-(2,4-dimethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 46920331
[3-amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1005220
6-(2-methoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29090878
6-(2,4-dimethoxyphenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106516713
2-bromo-8-methoxy-5-(trifluoromethyl)-3H-quinazolin-4-one
CID 160922311
12-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 142642156
8-(2,5-dimethoxyphenyl)-2-(trifluoromethyl)-1,6-dihydrothieno[2,3-h][1,6]naphthyridine-4,5-dione
CID 2989129

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 176994817) is 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1ccc(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)[nH]c(=O)[nH]c23)c(OC)c1.
What is the InChIKey of 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is JPELLJRTSGJWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4S/c1-27-7-3-4-8(11(5-7)28-2)10-6-9(18(19,20)21)12-13-14(29-16(12)22-10)15(25)24-17(26)23-13/h3-6H,1-2H3,(H2,23,24,25,26).
What are the key properties of 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 423.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethoxyphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 176994817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).