8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C27H26N4O3S2 — CID 50743166

About 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50743166) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

• Compound Name: 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• PubChem CID: 50743166
• Molecular Formula: C27H26N4O3S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.14
• IUPAC Name: 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• SMILES: C=Cc1ccc(CSc2nnc3n(Cc4ccc(OCC)c(OCC)c4)c(=O)c4sccc4n23)cc1
• InChI: InChI=1S/C27H26N4O3S2/c1-4-18-7-9-19(10-8-18)17-36-27-29-28-26-30(25(32)24-21(31(26)27)13-14-35-24)16-20-11-12-22(33-5-2)23(15-20)34-6-3/h4,7-15H,1,5-6,16-17H2,2-3H3
• InChIKey: MJZFCKTZUXVVPP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 70.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The IUPAC name of 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50743166) is 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

What is the SMILES notation for 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The canonical SMILES for 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is C=Cc1ccc(CSc2nnc3n(Cc4ccc(OCC)c(OCC)c4)c(=O)c4sccc4n23)cc1.

What is the InChIKey of 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

The InChIKey is MJZFCKTZUXVVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-4-18-7-9-19(10-8-18)17-36-27-29-28-26-30(25(32)24-21(31(26)27)13-14-35-24)16-20-11-12-22(33-5-2)23(15-20)34-6-3/h4,7-15H,1,5-6,16-17H2,2-3H3.

What are the key properties of 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?

8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 518.66 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3,4-diethoxyphenyl)methyl]-12-[(4-ethenylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50743166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).