2-(2-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

C26H20FNOS — CID 58164596

IUPAC2-(2-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
SMILESO=C(Cc1ccccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H20FNOS/c27-23-9-2-1-5-19(23)14-24(29)25-15-20-7-3-6-17-10-11-18(13-22(17)26(20)30-25)21-8-4-12-28-16-21/h1-2,4-5,8-13,15-16H,3,6-7,14H2
InChIKeySKXLZVRXKFINHB-UHFFFAOYSA-N
MW413.52 g/mol
LogP6.53
Rot. Bonds4

About 2-(2-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

2-(2-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 (PubChem CID 58164596) has the molecular formula C26H20FNOS and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(2-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.

Molecular Properties

Compound Name2-(2-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
PubChem CID58164596
Molecular FormulaC26H20FNOS
Molecular Weight413.52 g/mol
Exact Mass413.12
IUPAC Name2-(2-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
SMILESO=C(Cc1ccccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H20FNOS/c27-23-9-2-1-5-19(23)14-24(29)25-15-20-7-3-6-17-10-11-18(13-22(17)26(20)30-25)21-8-4-12-28-16-21/h1-2,4-5,8-13,15-16H,3,6-7,14H2
InChIKeySKXLZVRXKFINHB-UHFFFAOYSA-N
XLogP6.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-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?
The IUPAC name of 2-(2-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 58164596) is 2-(2-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.
What is the SMILES notation for 2-(2-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?
The canonical SMILES for 2-(2-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 is O=C(Cc1ccccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 2-(2-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?
The InChIKey is SKXLZVRXKFINHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNOS/c27-23-9-2-1-5-19(23)14-24(29)25-15-20-7-3-6-17-10-11-18(13-22(17)26(20)30-25)21-8-4-12-28-16-21/h1-2,4-5,8-13,15-16H,3,6-7,14H2.
What are the key properties of 2-(2-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?
2-(2-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 has a molecular weight of 413.52 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-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 is sourced from PubChem (CID 58164596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).