11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C26H24N4O4S — CID 53074635

About 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074635) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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: 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• PubChem CID: 53074635
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• SMILES: COc1cccc(C(=O)Cn2nc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n3c2=O)c1
• InChI: InChI=1S/C26H24N4O4S/c1-16(2)18-9-7-17(8-10-18)14-28-24(32)23-21(11-12-35-23)30-25(28)27-29(26(30)33)15-22(31)19-5-4-6-20(13-19)34-3/h4-13,16H,14-15H2,1-3H3
• InChIKey: YXTSXVURWJAYNZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 87.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074635) is 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is COc1cccc(C(=O)Cn2nc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n3c2=O)c1.

What is the InChIKey of 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 YXTSXVURWJAYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-16(2)18-9-7-17(8-10-18)14-28-24(32)23-21(11-12-35-23)30-25(28)27-29(26(30)33)15-22(31)19-5-4-6-20(13-19)34-3/h4-13,16H,14-15H2,1-3H3.

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

11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 488.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)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 53074635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).