2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone

C22H15F2N3OS2 — CID 58164595

IUPAC2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1nc(-c3cccnc3)sc1CCC2
InChIInChI=1S/C22H15F2N3OS2/c23-14-5-1-6-15(24)13(14)10-17(28)22-26-16-7-2-8-18-19(20(16)30-22)27-21(29-18)12-4-3-9-25-11-12/h1,3-6,9,11H,2,7-8,10H2
InChIKeyWHOAGTBVWLYTRA-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.52
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone

2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone (PubChem CID 58164595) has the molecular formula C22H15F2N3OS2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone
PubChem CID58164595
Molecular FormulaC22H15F2N3OS2
Molecular Weight439.51 g/mol
Exact Mass439.06
IUPAC Name2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1nc(-c3cccnc3)sc1CCC2
InChIInChI=1S/C22H15F2N3OS2/c23-14-5-1-6-15(24)13(14)10-17(28)22-26-16-7-2-8-18-19(20(16)30-22)27-21(29-18)12-4-3-9-25-11-12/h1,3-6,9,11H,2,7-8,10H2
InChIKeyWHOAGTBVWLYTRA-UHFFFAOYSA-N
XLogP5.52
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone 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

2-pyridin-3-yl-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975759
2-(2-chloro-6-fluorophenyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164635
2-(2,4-dipyridin-3-yl-1,3-thiazol-5-yl)acetic acid
CID 82069424
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
CID 123375991
2,6-difluoro-N-(4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl)benzamide;12-nitro-4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene;4-pyridin-3-yl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-amine
CID 157220633
2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164650
2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64976502
4-phenyl-2-pyridin-3-yl-1,3-thiazole-5-carboxylic acid
CID 73012806
azepan-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203315
piperidin-1-yl-(2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 113203258
2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)acetamide
CID 23467885
2-(2,6-difluorophenyl)-1-[13-(3-methylimidazol-4-yl)-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
CID 58164644

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone (CID 58164595) is 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1nc(-c3cccnc3)sc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone?
The InChIKey is WHOAGTBVWLYTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3OS2/c23-14-5-1-6-15(24)13(14)10-17(28)22-26-16-7-2-8-18-19(20(16)30-22)27-21(29-18)12-4-3-9-25-11-12/h1,3-6,9,11H,2,7-8,10H2.
What are the key properties of 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone?
2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone has a molecular weight of 439.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-(12-pyridin-3-yl-3,11-dithia-5,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraen-4-yl)ethanone is sourced from PubChem (CID 58164595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).