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

C19H22N3O3S+ — CID 7280277

About (5S)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 7280277) has the molecular formula C19H22N3O3S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 7280277
• Molecular Formula: C19H22N3O3S+
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.14
• IUPAC Name: (5S)-5-(1,3-benzodioxol-5-yl)-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: CC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc4c(c2)OCO4)N3)C1
• InChI: InChI=1S/C19H21N3O3S/c1-10(2)22-6-5-12-15(8-22)26-19-16(12)18(23)20-17(21-19)11-3-4-13-14(7-11)25-9-24-13/h3-4,7,10,17,21H,5-6,8-9H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1
• InChIKey: UGFIHBNESNXZFS-KRWDZBQOSA-O
• XLogP: 1.68
• TPSA: 64.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 7280277) is (5S)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 CC(C)[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc4c(c2)OCO4)N3)C1.

What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-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 UGFIHBNESNXZFS-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H21N3O3S/c1-10(2)22-6-5-12-15(8-22)26-19-16(12)18(23)20-17(21-19)11-3-4-13-14(7-11)25-9-24-13/h3-4,7,10,17,21H,5-6,8-9H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1.

What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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 372.47 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(1,3-benzodioxol-5-yl)-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 7280277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).