5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H16F3N3O3S2 — CID 50770150

About 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50770150) has the molecular formula C25H16F3N3O3S2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 Name: 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 50770150
• Molecular Formula: C25H16F3N3O3S2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.06
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: O=c1c2sc3ncccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H16F3N3O3S2/c26-25(27,28)16-4-1-3-15(9-16)12-35-24-30-20-17-5-2-8-29-22(17)36-21(20)23(32)31(24)11-14-6-7-18-19(10-14)34-13-33-18/h1-10H,11-13H2
• InChIKey: NWIUPIQWODLPQL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 66.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50770150) is 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1c2sc3ncccc3c2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 NWIUPIQWODLPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3S2/c26-25(27,28)16-4-1-3-15(9-16)12-35-24-30-20-17-5-2-8-29-22(17)36-21(20)23(32)31(24)11-14-6-7-18-19(10-14)34-13-33-18/h1-10H,11-13H2.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 527.55 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-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 50770150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).