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

C26H19ClFNOS — CID 58164635

IUPAC2-(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
SMILESO=C(Cc1c(F)cccc1Cl)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H19ClFNOS/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
InChIKeyPIFNCTADHPLVET-UHFFFAOYSA-N
MW447.96 g/mol
LogP7.18
Rot. Bonds4

About 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

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 (PubChem CID 58164635) has the molecular formula C26H19ClFNOS and a molecular weight of 447.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58164635
Molecular FormulaC26H19ClFNOS
Molecular Weight447.96 g/mol
Exact Mass447.09
IUPAC Name2-(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
SMILESO=C(Cc1c(F)cccc1Cl)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C26H19ClFNOS/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
InChIKeyPIFNCTADHPLVET-UHFFFAOYSA-N
XLogP7.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-pyridin-4-yl-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 58164789
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
2-(2,6-difluorophenyl)-1-(13-imidazol-1-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164685
13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carbaldehyde
CID 143833301
1-(1-benzothiophen-2-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 63526814
2-(2-chloro-6-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethanone
CID 65238914
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
2,6-difluoro-N-(14-pyridin-3-yl-3,6-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)benzamide
CID 59738062
7-[2-(2-chloro-6-fluorophenyl)acetyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137167047
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123312853
2-(2-fluoro-5-pyridin-3-ylphenyl)acetic acid
CID 46315790
2-(2-chloro-6-fluorophenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105349147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1c(F)cccc1Cl)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 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?
The InChIKey is PIFNCTADHPLVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFNOS/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-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?
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 has a molecular weight of 447.96 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58164635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).