8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C25H24N4O4S — CID 53074481

About 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074481) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

• Compound Name: 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• PubChem CID: 53074481
• Molecular Formula: C25H24N4O4S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.15
• IUPAC Name: 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• SMILES: COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4cccc(C)c4)nc23)cc1OC
• InChI: InChI=1S/C25H24N4O4S/c1-16-5-4-6-18(13-16)15-28-25(31)29-19-10-12-34-22(19)23(30)27(24(29)26-28)11-9-17-7-8-20(32-2)21(14-17)33-3/h4-8,10,12-14H,9,11,15H2,1-3H3
• InChIKey: CIVYQDRKNQQTST-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 79.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?

The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074481) is 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?

The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is COc1ccc(CCn2c(=O)c3sccc3n3c(=O)n(Cc4cccc(C)c4)nc23)cc1OC.

What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?

The InChIKey is CIVYQDRKNQQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-16-5-4-6-18(13-16)15-28-25(31)29-19-10-12-34-22(19)23(30)27(24(29)26-28)11-9-17-7-8-20(32-2)21(14-17)33-3/h4-8,10,12-14H,9,11,15H2,1-3H3.

What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?

8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 476.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).