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

C20H26N3O3S+ — CID 7281508

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

(5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7281508) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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: (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7281508
• Molecular Formula: C20H26N3O3S+
• Molecular Weight: 388.51 g/mol
• Exact Mass: 388.17
• IUPAC Name: (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: COc1ccc(OC)c([C@H]2NC(=O)c3c(sc4c3CC[NH+](C(C)C)C4)N2)c1
• InChI: InChI=1S/C20H25N3O3S/c1-11(2)23-8-7-13-16(10-23)27-20-17(13)19(24)21-18(22-20)14-9-12(25-3)5-6-15(14)26-4/h5-6,9,11,18,22H,7-8,10H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1
• InChIKey: WPFNSCVYCIURTH-SFHVURJKSA-O
• XLogP: 1.97
• TPSA: 64.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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 (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7281508) is (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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 (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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 (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-yl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is COc1ccc(OC)c([C@H]2NC(=O)c3c(sc4c3CC[NH+](C(C)C)C4)N2)c1.

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

The InChIKey is WPFNSCVYCIURTH-SFHVURJKSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-11(2)23-8-7-13-16(10-23)27-20-17(13)19(24)21-18(22-20)14-9-12(25-3)5-6-15(14)26-4/h5-6,9,11,18,22H,7-8,10H2,1-4H3,(H,21,24)/p+1/t18-/m0/s1.

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

(5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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 388.51 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,5-dimethoxyphenyl)-11-propan-2-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 7281508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).