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

C17H20N3O2S+ — CID 6955825

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

(5R)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 6955825) has the molecular formula C17H20N3O2S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is (5R)-5-(3-methoxyphenyl)-11-methyl-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)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 6955825
• Molecular Formula: C17H20N3O2S+
• Molecular Weight: 330.43 g/mol
• Exact Mass: 330.13
• IUPAC Name: (5R)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: COc1cccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1
• InChI: InChI=1S/C17H19N3O2S/c1-20-7-6-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-4-3-5-11(8-10)22-2/h3-5,8,15,19H,6-7,9H2,1-2H3,(H,18,21)/p+1/t15-/m1/s1
• InChIKey: ZYKHCKHCBKLAPL-OAHLLOKOSA-O
• XLogP: 1.18
• TPSA: 54.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.43
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-methoxyphenyl)-11-methyl-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)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 6955825) is (5R)-5-(3-methoxyphenyl)-11-methyl-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)-5-(3-methoxyphenyl)-11-methyl-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)-5-(3-methoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1cccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c1.

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

The InChIKey is ZYKHCKHCBKLAPL-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H19N3O2S/c1-20-7-6-12-13(9-20)23-17-14(12)16(21)18-15(19-17)10-4-3-5-11(8-10)22-2/h3-5,8,15,19H,6-7,9H2,1-2H3,(H,18,21)/p+1/t15-/m1/s1.

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

(5R)-5-(3-methoxyphenyl)-11-methyl-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 330.43 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-methoxyphenyl)-11-methyl-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 6955825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).