13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C28H20N4O3S — CID 155805698

IUPAC13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2cc(-c3cccnc3)nc3sc4c(=O)[nH]c(-c5ccccc5)nc4c23)cc1OC
InChIInChI=1S/C28H20N4O3S/c1-34-21-11-10-17(13-22(21)35-2)19-14-20(18-9-6-12-29-15-18)30-28-23(19)24-25(36-28)27(33)32-26(31-24)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,31,32,33)
InChIKeyNWSWSKMDVYBKLJ-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.95
Rot. Bonds5

About 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 155805698) has the molecular formula C28H20N4O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID155805698
Molecular FormulaC28H20N4O3S
Molecular Weight492.56 g/mol
Exact Mass492.13
IUPAC Name13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2cc(-c3cccnc3)nc3sc4c(=O)[nH]c(-c5ccccc5)nc4c23)cc1OC
InChIInChI=1S/C28H20N4O3S/c1-34-21-11-10-17(13-22(21)35-2)19-14-20(18-9-6-12-29-15-18)30-28-23(19)24-25(36-28)27(33)32-26(31-24)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,31,32,33)
InChIKeyNWSWSKMDVYBKLJ-UHFFFAOYSA-N
XLogP5.95
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 155805698) is 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-c2cc(-c3cccnc3)nc3sc4c(=O)[nH]c(-c5ccccc5)nc4c23)cc1OC.
What is the InChIKey of 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is NWSWSKMDVYBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O3S/c1-34-21-11-10-17(13-22(21)35-2)19-14-20(18-9-6-12-29-15-18)30-28-23(19)24-25(36-28)27(33)32-26(31-24)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,31,32,33).
What are the key properties of 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 492.56 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,4-dimethoxyphenyl)-4-phenyl-11-pyridin-3-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 155805698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).