(5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H20N3OS+ — CID 6956960

About (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 6956960) has the molecular formula C20H20N3OS+ and a molecular weight of 350.47 g/mol. Its IUPAC name is (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 6956960
• Molecular Formula: C20H20N3OS+
• Molecular Weight: 350.47 g/mol
• Exact Mass: 350.13
• IUPAC Name: (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc4ccccc24)N3)C1
• InChI: InChI=1S/C20H19N3OS/c1-23-10-9-15-16(11-23)25-20-17(15)19(24)21-18(22-20)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,18,22H,9-11H2,1H3,(H,21,24)/p+1/t18-/m1/s1
• InChIKey: PSXCIQYZYFBZTN-GOSISDBHSA-O
• XLogP: 2.33
• TPSA: 45.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 6956960) is (5R)-11-methyl-5-naphthalen-1-yl-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 (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-11-methyl-5-naphthalen-1-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc4ccccc24)N3)C1.

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

The InChIKey is PSXCIQYZYFBZTN-GOSISDBHSA-O. The full InChI is InChI=1S/C20H19N3OS/c1-23-10-9-15-16(11-23)25-20-17(15)19(24)21-18(22-20)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,18,22H,9-11H2,1H3,(H,21,24)/p+1/t18-/m1/s1.

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

(5R)-11-methyl-5-naphthalen-1-yl-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 350.47 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-methyl-5-naphthalen-1-yl-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 6956960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).