(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C23H24N3OS+ — CID 7270913

About (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7270913) has the molecular formula C23H24N3OS+ and a molecular weight of 390.53 g/mol. Its IUPAC name is (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7270913
• Molecular Formula: C23H24N3OS+
• Molecular Weight: 390.53 g/mol
• Exact Mass: 390.16
• IUPAC Name: (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: Cc1ccccc1[C@H]1NC(=O)c2c(sc3c2CC[NH+](Cc2ccccc2)C3)N1
• InChI: InChI=1S/C23H23N3OS/c1-15-7-5-6-10-17(15)21-24-22(27)20-18-11-12-26(13-16-8-3-2-4-9-16)14-19(18)28-23(20)25-21/h2-10,21,25H,11-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1
• InChIKey: VCYRCRKJMSHGIB-NRFANRHFSA-O
• XLogP: 3.05
• TPSA: 45.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7270913) is (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccccc1[C@H]1NC(=O)c2c(sc3c2CC[NH+](Cc2ccccc2)C3)N1.

What is the InChIKey of (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is VCYRCRKJMSHGIB-NRFANRHFSA-O. The full InChI is InChI=1S/C23H23N3OS/c1-15-7-5-6-10-17(15)21-24-22(27)20-18-11-12-26(13-16-8-3-2-4-9-16)14-19(18)28-23(20)25-21/h2-10,21,25H,11-14H2,1H3,(H,24,27)/p+1/t21-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 390.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7270913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).