[4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate

C29H24ClN3O3S — CID 98279280

About [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate

[4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate (PubChem CID 98279280) has the molecular formula C29H24ClN3O3S and a molecular weight of 530.05 g/mol. Its IUPAC name is [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate
• PubChem CID: 98279280
• Molecular Formula: C29H24ClN3O3S
• Molecular Weight: 530.05 g/mol
• Exact Mass: 529.12
• IUPAC Name: [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1)c1ccccc1Cl
• InChI: InChI=1S/C29H24ClN3O3S/c30-23-9-5-4-8-21(23)29(35)36-20-12-10-19(11-13-20)26-31-27(34)25-22-14-15-33(16-18-6-2-1-3-7-18)17-24(22)37-28(25)32-26/h1-13,26,32H,14-17H2,(H,31,34)/t26-/m0/s1
• InChIKey: XIBFRZPSRGGJAP-SANMLTNESA-N
• XLogP: 6.03
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.05
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate (CID 98279280) is [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate is O=C(Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc1)c1ccccc1Cl.

What is the InChIKey of [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate?

The InChIKey is XIBFRZPSRGGJAP-SANMLTNESA-N. The full InChI is InChI=1S/C29H24ClN3O3S/c30-23-9-5-4-8-21(23)29(35)36-20-12-10-19(11-13-20)26-31-27(34)25-22-14-15-33(16-18-6-2-1-3-7-18)17-24(22)37-28(25)32-26/h1-13,26,32H,14-17H2,(H,31,34)/t26-/m0/s1.

What are the key properties of [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate?

[4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate has a molecular weight of 530.05 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S)-11-benzyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 98279280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).