5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C26H21N3O4S2 — CID 50770186

About 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50770186) has the molecular formula C26H21N3O4S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 50770186
• Molecular Formula: C26H21N3O4S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.10
• IUPAC Name: 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: COc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1OC
• InChI: InChI=1S/C26H21N3O4S2/c1-32-20-11-10-17(13-21(20)33-2)19(30)15-34-26-28-22-18-9-6-12-27-24(18)35-23(22)25(31)29(26)14-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3
• InChIKey: KYYIEQZWVLIPFY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50770186) is 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(C(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)cc1OC.

What is the InChIKey of 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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 KYYIEQZWVLIPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S2/c1-32-20-11-10-17(13-21(20)33-2)19(30)15-34-26-28-22-18-9-6-12-27-24(18)35-23(22)25(31)29(26)14-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3.

What are the key properties of 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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 503.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-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 50770186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).