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

C23H19ClN4OS2 — CID 93071917

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

12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 93071917) has the molecular formula C23H19ClN4OS2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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: 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• PubChem CID: 93071917
• Molecular Formula: C23H19ClN4OS2
• Molecular Weight: 467.02 g/mol
• Exact Mass: 466.07
• IUPAC Name: 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
• SMILES: C[C@@H](Cn1c(=O)c2sccc2n2c(SCc3ccc(Cl)cc3)nnc12)c1ccccc1
• InChI: InChI=1S/C23H19ClN4OS2/c1-15(17-5-3-2-4-6-17)13-27-21(29)20-19(11-12-30-20)28-22(27)25-26-23(28)31-14-16-7-9-18(24)10-8-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1
• InChIKey: FEORRMLYISBDQA-HNNXBMFYSA-N
• XLogP: 5.86
• TPSA: 52.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.02
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 93071917) is 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is C[C@@H](Cn1c(=O)c2sccc2n2c(SCc3ccc(Cl)cc3)nnc12)c1ccccc1.

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

The InChIKey is FEORRMLYISBDQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19ClN4OS2/c1-15(17-5-3-2-4-6-17)13-27-21(29)20-19(11-12-30-20)28-22(27)25-26-23(28)31-14-16-7-9-18(24)10-8-16/h2-12,15H,13-14H2,1H3/t15-/m0/s1.

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

12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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 467.02 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(4-chlorophenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-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 93071917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).