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

C25H20F2N2OS — CID 58164644

IUPAC2-(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
SMILESCn1cncc1-c1ccc2c(c1)-c1sc(C(=O)Cc3c(F)cccc3F)cc1CCC2
InChIInChI=1S/C25H20F2N2OS/c1-29-14-28-13-22(29)16-9-8-15-4-2-5-17-11-24(31-25(17)18(15)10-16)23(30)12-19-20(26)6-3-7-21(19)27/h3,6-11,13-14H,2,4-5,12H2,1H3
InChIKeyOPAGETZWKJAAOS-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.01
Rot. Bonds4

About 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

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 (PubChem CID 58164644) has the molecular formula C25H20F2N2OS and a molecular weight of 434.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58164644
Molecular FormulaC25H20F2N2OS
Molecular Weight434.51 g/mol
Exact Mass434.13
IUPAC Name2-(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
SMILESCn1cncc1-c1ccc2c(c1)-c1sc(C(=O)Cc3c(F)cccc3F)cc1CCC2
InChIInChI=1S/C25H20F2N2OS/c1-29-14-28-13-22(29)16-9-8-15-4-2-5-17-11-24(31-25(17)18(15)10-16)23(30)12-19-20(26)6-3-7-21(19)27/h3,6-11,13-14H,2,4-5,12H2,1H3
InChIKeyOPAGETZWKJAAOS-UHFFFAOYSA-N
XLogP6.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cncc1-c1ccc2c(c1)-c1sc(C(=O)Cc3c(F)cccc3F)cc1CCC2.
What is the InChIKey of 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?
The InChIKey is OPAGETZWKJAAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2OS/c1-29-14-28-13-22(29)16-9-8-15-4-2-5-17-11-24(31-25(17)18(15)10-16)23(30)12-19-20(26)6-3-7-21(19)27/h3,6-11,13-14H,2,4-5,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 434.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58164644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).