tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C22H23ClN4O2S — CID 54755841

About tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 54755841) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 54755841
• Molecular Formula: C22H23ClN4O2S
• Molecular Weight: 442.97 g/mol
• Exact Mass: 442.12
• IUPAC Name: tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nncn1-2
• InChI: InChI=1S/C22H23ClN4O2S/c1-12-13(2)30-21-18(12)19(14-6-8-15(23)9-7-14)25-16(20-26-24-11-27(20)21)10-17(28)29-22(3,4)5/h6-9,11,16H,10H2,1-5H3/t16-/m0/s1
• InChIKey: LPBHVXYAYSYZPV-INIZCTEOSA-N
• XLogP: 5.22
• TPSA: 69.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.97
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 54755841) is tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nncn1-2.

What is the InChIKey of tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is LPBHVXYAYSYZPV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-12-13(2)30-21-18(12)19(14-6-8-15(23)9-7-14)25-16(20-26-24-11-27(20)21)10-17(28)29-22(3,4)5/h6-9,11,16H,10H2,1-5H3/t16-/m0/s1.

What are the key properties of tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 442.97 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 54755841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).