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

C24H20ClFN4O3S — CID 53074593

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

11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074593) has the molecular formula C24H20ClFN4O3S and a molecular weight of 498.97 g/mol. Its IUPAC name is 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• PubChem CID: 53074593
• Molecular Formula: C24H20ClFN4O3S
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.09
• IUPAC Name: 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
• SMILES: CCCOc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(Cc4c(F)cccc4Cl)nc23)cc1
• InChI: InChI=1S/C24H20ClFN4O3S/c1-2-11-33-16-8-6-15(7-9-16)13-28-22(31)21-20(10-12-34-21)30-23(28)27-29(24(30)32)14-17-18(25)4-3-5-19(17)26/h3-10,12H,2,11,13-14H2,1H3
• InChIKey: IGRVFEYLCCQRCO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074593) is 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is CCCOc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(Cc4c(F)cccc4Cl)nc23)cc1.

What is the InChIKey of 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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 IGRVFEYLCCQRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3S/c1-2-11-33-16-8-6-15(7-9-16)13-28-22(31)21-20(10-12-34-21)30-23(28)27-29(24(30)32)14-17-18(25)4-3-5-19(17)26/h3-10,12H,2,11,13-14H2,1H3.

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

11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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 498.97 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-chloro-6-fluorophenyl)methyl]-8-[(4-propoxyphenyl)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 53074593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).