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

C18H22N3O3S+ — CID 7330042

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

(5R)-5-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7330042) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is (5R)-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7330042
• Molecular Formula: C18H22N3O3S+
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.14
• IUPAC Name: (5R)-5-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c(OC)c1
• InChI: InChI=1S/C18H21N3O3S/c1-21-7-6-12-14(9-21)25-18-15(12)17(22)19-16(20-18)11-5-4-10(23-2)8-13(11)24-3/h4-5,8,16,20H,6-7,9H2,1-3H3,(H,19,22)/p+1/t16-/m1/s1
• InChIKey: HBHAPZAVLYGEOO-MRXNPFEDSA-O
• XLogP: 1.19
• TPSA: 64.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7330042) is (5R)-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)c(OC)c1.

What is the InChIKey of (5R)-5-(2,4-dimethoxyphenyl)-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 HBHAPZAVLYGEOO-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-21-7-6-12-14(9-21)25-18-15(12)17(22)19-16(20-18)11-5-4-10(23-2)8-13(11)24-3/h4-5,8,16,20H,6-7,9H2,1-3H3,(H,19,22)/p+1/t16-/m1/s1.

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

(5R)-5-(2,4-dimethoxyphenyl)-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 360.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2,4-dimethoxyphenyl)-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 7330042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).