13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C12H9ClF3N5OS — CID 155287660

IUPAC13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCc1nc2c(s1)N(CC(F)(F)F)c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C12H9ClF3N5OS/c1-5-18-7-9(22)20(2)6-3-17-11(13)19-8(6)21(10(7)23-5)4-12(14,15)16/h3H,4H2,1-2H3
InChIKeyGHJRFMDMBUHAMR-UHFFFAOYSA-N
MW363.75 g/mol
LogP3.19
Rot. Bonds1

About 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155287660) has the molecular formula C12H9ClF3N5OS and a molecular weight of 363.75 g/mol. Its IUPAC name is 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155287660
Molecular FormulaC12H9ClF3N5OS
Molecular Weight363.75 g/mol
Exact Mass363.02
IUPAC Name13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCc1nc2c(s1)N(CC(F)(F)F)c1nc(Cl)ncc1N(C)C2=O
InChIInChI=1S/C12H9ClF3N5OS/c1-5-18-7-9(22)20(2)6-3-17-11(13)19-8(6)21(10(7)23-5)4-12(14,15)16/h3H,4H2,1-2H3
InChIKeyGHJRFMDMBUHAMR-UHFFFAOYSA-N
XLogP3.19
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155287660) is 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is Cc1nc2c(s1)N(CC(F)(F)F)c1nc(Cl)ncc1N(C)C2=O.
What is the InChIKey of 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is GHJRFMDMBUHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5OS/c1-5-18-7-9(22)20(2)6-3-17-11(13)19-8(6)21(10(7)23-5)4-12(14,15)16/h3H,4H2,1-2H3.
What are the key properties of 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 363.75 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155287660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).