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

C26H19F2NOS — CID 58164620

IUPAC2-(2,6-difluorophenyl)-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(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H19F2NOS/c27-22-7-2-8-23(28)21(22)14-24(30)25-13-18-5-1-4-16-9-10-17(12-20(16)26(18)31-25)19-6-3-11-29-15-19/h2-3,6-13,15H,1,4-5,14H2
InChIKeyBKRLBJJYUJHSHF-UHFFFAOYSA-N
MW431.51 g/mol
LogP6.67
Rot. Bonds4

About 2-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 58164620) has the molecular formula C26H19F2NOS and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 CID58164620
Molecular FormulaC26H19F2NOS
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name2-(2,6-difluorophenyl)-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(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H19F2NOS/c27-22-7-2-8-23(28)21(22)14-24(30)25-13-18-5-1-4-16-9-10-17(12-20(16)26(18)31-25)19-6-3-11-29-15-19/h2-3,6-13,15H,1,4-5,14H2
InChIKeyBKRLBJJYUJHSHF-UHFFFAOYSA-N
XLogP6.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 58164620) is 2-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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(Cc1c(F)cccc1F)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-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 BKRLBJJYUJHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2NOS/c27-22-7-2-8-23(28)21(22)14-24(30)25-13-18-5-1-4-16-9-10-17(12-20(16)26(18)31-25)19-6-3-11-29-15-19/h2-3,6-13,15H,1,4-5,14H2.
What are the key properties of 2-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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 431.51 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-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 58164620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).