11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene
C66H51Cl2F12N25O2S7 — CID 158930048
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene
SMILESCSC1=NCC2=C(N1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1NC2.CSc1nc(Cl)c2c(n1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1N=C2.CSc1nc2c(c(=O)[nH]1)C=Nn1c(nnc1-c1cc(C)cc(C(F)(F)F)c1)S2.Cc1cc(-c2nc(Sc3cc(OC4=NCCCN4)nc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N7OS.C16H10ClF3N6S2.C16H11F3N6OS2.C16H15F3N6S2/c1-9-5-10(7-11(6-9)18(20,21)22)14-27-17(29-28-14)31-13-8-12(25-15(19)26-13)30-16-23-3-2-4-24-16;1-7-3-8(5-9(4-7)16(18,19)20)12-24-25-15-26(12)21-6-10-11(17)22-14(27-2)23-13(10)28-15;1-7-3-8(5-9(4-7)16(17,18)19)11-23-24-15-25(11)20-6-10-12(26)21-14(27-2)22-13(10)28-15;1-8-3-9(5-11(4-8)16(17,18)19)12-23-24-15-25(12)21-7-10-6-20-14(26-2)22-13(10)27-15/h5-8H,2-4H2,1H3,(H,23,24)(H,27,28,29);3-6H,1-2H3;3-6H,1-2H3,(H,21,22,26);3-5,21H,6-7H2,1-2H3,(H,20,22)
InChIKeyJIYBBBFUKZMSEG-UHFFFAOYSA-N
MW1749.66 g/mol
LogP15.79
Rot. Bonds9
About 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene
11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene (PubChem CID 158930048) has the molecular formula C66H51Cl2F12N25O2S7 and a molecular weight of 1749.66 g/mol. Its IUPAC name is 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene.
Molecular Properties
| Compound Name | 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene |
|---|---|
| PubChem CID | 158930048 |
| Molecular Formula | C66H51Cl2F12N25O2S7 |
| Molecular Weight | 1749.66 g/mol |
| Exact Mass | 1747.19 |
| IUPAC Name | 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene |
| SMILES | CSC1=NCC2=C(N1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1NC2.CSc1nc(Cl)c2c(n1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1N=C2.CSc1nc2c(c(=O)[nH]1)C=Nn1c(nnc1-c1cc(C)cc(C(F)(F)F)c1)S2.Cc1cc(-c2nc(Sc3cc(OC4=NCCCN4)nc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1 |
| InChI | InChI=1S/C18H15ClF3N7OS.C16H10ClF3N6S2.C16H11F3N6OS2.C16H15F3N6S2/c1-9-5-10(7-11(6-9)18(20,21)22)14-27-17(29-28-14)31-13-8-12(25-15(19)26-13)30-16-23-3-2-4-24-16;1-7-3-8(5-9(4-7)16(18,19)20)12-24-25-15-26(12)21-6-10-11(17)22-14(27-2)23-13(10)28-15;1-7-3-8(5-9(4-7)16(17,18)19)11-23-24-15-25(11)20-6-10-12(26)21-14(27-2)22-13(10)28-15;1-8-3-9(5-11(4-8)16(17,18)19)12-23-24-15-25(12)21-7-10-6-20-14(26-2)22-13(10)27-15/h5-8H,2-4H2,1H3,(H,23,24)(H,27,28,29);3-6H,1-2H3;3-6H,1-2H3,(H,21,22,26);3-5,21H,6-7H2,1-2H3,(H,20,22) |
| InChIKey | JIYBBBFUKZMSEG-UHFFFAOYSA-N |
| XLogP | 15.79 |
| TPSA | 325.77 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1749.66 |
| LogP ≤ 5 | 15.79 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene?
The IUPAC name of 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene (CID 158930048) is 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene.
What is the SMILES notation for 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene?
The canonical SMILES for 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene is CSC1=NCC2=C(N1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1NC2.CSc1nc(Cl)c2c(n1)Sc1nnc(-c3cc(C)cc(C(F)(F)F)c3)n1N=C2.CSc1nc2c(c(=O)[nH]1)C=Nn1c(nnc1-c1cc(C)cc(C(F)(F)F)c1)S2.Cc1cc(-c2nc(Sc3cc(OC4=NCCCN4)nc(Cl)n3)n[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene?
The InChIKey is JIYBBBFUKZMSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7OS.C16H10ClF3N6S2.C16H11F3N6OS2.C16H15F3N6S2/c1-9-5-10(7-11(6-9)18(20,21)22)14-27-17(29-28-14)31-13-8-12(25-15(19)26-13)30-16-23-3-2-4-24-16;1-7-3-8(5-9(4-7)16(18,19)20)12-24-25-15-26(12)21-6-10-11(17)22-14(27-2)23-13(10)28-15;1-7-3-8(5-9(4-7)16(17,18)19)11-23-24-15-25(11)20-6-10-12(26)21-14(27-2)22-13(10)28-15;1-8-3-9(5-11(4-8)16(17,18)19)12-23-24-15-25(12)21-7-10-6-20-14(26-2)22-13(10)27-15/h5-8H,2-4H2,1H3,(H,23,24)(H,27,28,29);3-6H,1-2H3;3-6H,1-2H3,(H,21,22,26);3-5,21H,6-7H2,1-2H3,(H,20,22).
What are the key properties of 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene?
11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene has a molecular weight of 1749.66 g/mol, XLogP of 15.79, 9 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,11,13-hexaene;2-chloro-4-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-(1,4,5,6-tetrahydropyrimidin-2-yloxy)pyrimidine;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,8,13-pentaen-11-one;13-methylsulfanyl-6-[3-methyl-5-(trifluoromethyl)phenyl]-2-thia-4,5,7,8,12,14-hexazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,12-tetraene is sourced from PubChem (CID 158930048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158930048 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.