11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H9ClFN5OS — CID 38022083

IUPAC11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc3n2n1
InChIInChI=1S/C15H9ClFN5OS/c1-24-15-19-14-18-7-9-12(22(14)20-15)4-5-21(13(9)23)8-2-3-11(17)10(16)6-8/h2-7H,1H3
InChIKeyHTZGHRDOCJYCOI-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.94
Rot. Bonds2

About 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 38022083) has the molecular formula C15H9ClFN5OS and a molecular weight of 361.79 g/mol. Its IUPAC name is 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID38022083
Molecular FormulaC15H9ClFN5OS
Molecular Weight361.79 g/mol
Exact Mass361.02
IUPAC Name11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCSc1nc2ncc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc3n2n1
InChIInChI=1S/C15H9ClFN5OS/c1-24-15-19-14-18-7-9-12(22(14)20-15)4-5-21(13(9)23)8-2-3-11(17)10(16)6-8/h2-7H,1H3
InChIKeyHTZGHRDOCJYCOI-UHFFFAOYSA-N
XLogP2.94
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{2-[(4-Chlorobenzyl)sulfanyl]-7-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
CID 6485740
5-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-4-methyl-2-(methylsulfanyl)pyrimidine
CID 16021792
[5-Chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2570901
8-Chloro-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinazolin-4-one
CID 72205050
[1-(3,5-Dichlorophenyl)-5-propylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 172433748
7-(3-fluorophenyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 25251748
7-(2-fluorophenyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 25251770
7-(3,4-difluorophenyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 25251780
7-(2-chloro-5-(trifluoromethyl)phenyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 30465965
7-(3-chlorophenyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 30467563
2-methyl-7-[3-(trifluoromethyl)phenyl]pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 38021810
7-(3-fluorophenyl)-2-methylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 38021813

Frequently Asked Questions

What is the IUPAC name of 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 38022083) is 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CSc1nc2ncc3c(=O)n(-c4ccc(F)c(Cl)c4)ccc3n2n1.
What is the InChIKey of 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HTZGHRDOCJYCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5OS/c1-24-15-19-14-18-7-9-12(22(14)20-15)4-5-21(13(9)23)8-2-3-11(17)10(16)6-8/h2-7H,1H3.
What are the key properties of 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 361.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 38022083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).