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

C25H20N2OS — CID 58164789

IUPAC2-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
SMILESO=C(Cc1ccncc1)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H20N2OS/c28-23(13-17-8-11-26-12-9-17)24-15-20-4-1-3-18-6-7-19(14-22(18)25(20)29-24)21-5-2-10-27-16-21/h2,5-12,14-16H,1,3-4,13H2
InChIKeyTZCLZQNOASPVDV-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.79
Rot. Bonds4

About 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

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 (PubChem CID 58164789) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58164789
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name2-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
SMILESO=C(Cc1ccncc1)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2
InChIInChI=1S/C25H20N2OS/c28-23(13-17-8-11-26-12-9-17)24-15-20-4-1-3-18-6-7-19(14-22(18)25(20)29-24)21-5-2-10-27-16-21/h2,5-12,14-16H,1,3-4,13H2
InChIKeyTZCLZQNOASPVDV-UHFFFAOYSA-N
XLogP5.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carbaldehyde
CID 143833301
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
N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123312853
N-(oxolan-3-ylmethyl)-3-pyridin-3-yl-8,9-dihydro-7H-benzo[7]annulene-5-carboxamide
CID 123777619
3-[2-(chloromethyl)-5-pyridin-3-ylphenyl]pyridine
CID 46316469
5-pyridin-3-yl-1-benzothiophene-2-carboxylic acid
CID 59335660
1-(4,5-dibromothiophen-2-yl)-2-pyridin-3-ylethanone
CID 115799108
N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 29204192
7-pyridin-3-yl-9-pyridin-4-yl-4,5-dihydro-3H-1-benzazepine
CID 178156348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccncc1)c1cc2c(s1)-c1cc(-c3cccnc3)ccc1CCC2.
What is the InChIKey of 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?
The InChIKey is TZCLZQNOASPVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c28-23(13-17-8-11-26-12-9-17)24-15-20-4-1-3-18-6-7-19(14-22(18)25(20)29-24)21-5-2-10-27-16-21/h2,5-12,14-16H,1,3-4,13H2.
What are the key properties of 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?
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 has a molecular weight of 396.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58164789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).