2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

C25H19FN2OS — CID 58164625

IUPAC2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1ccncc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H19FN2OS/c26-22-15-28-10-8-18(22)12-23(29)24-13-19-4-1-3-16-6-7-17(11-21(16)25(19)30-24)20-5-2-9-27-14-20/h2,5-11,13-15H,1,3-4,12H2
InChIKeyUYVREUCZVFBOLB-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.93
Rot. Bonds4

About 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 58164625) has the molecular formula C25H19FN2OS and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
PubChem CID58164625
Molecular FormulaC25H19FN2OS
Molecular Weight414.51 g/mol
Exact Mass414.12
IUPAC Name2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1ccncc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H19FN2OS/c26-22-15-28-10-8-18(22)12-23(29)24-13-19-4-1-3-16-6-7-17(11-21(16)25(19)30-24)20-5-2-9-27-14-20/h2,5-11,13-15H,1,3-4,12H2
InChIKeyUYVREUCZVFBOLB-UHFFFAOYSA-N
XLogP5.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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-(3-fluoro-4-pyridinyl)-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 58164625) is 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is O=C(Cc1ccncc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The InChIKey is UYVREUCZVFBOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2OS/c26-22-15-28-10-8-18(22)12-23(29)24-13-19-4-1-3-16-6-7-17(11-21(16)25(19)30-24)20-5-2-9-27-14-20/h2,5-11,13-15H,1,3-4,12H2.
What are the key properties of 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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 414.51 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-pyridinyl)-1-(13-pyridin-3-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 58164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).