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

C16H18N3O2S+ — CID 6936291

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

(5R)-5-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 6936291) has the molecular formula C16H18N3O2S+ and a molecular weight of 316.41 g/mol. Its IUPAC name is (5R)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 6936291
• Molecular Formula: C16H18N3O2S+
• Molecular Weight: 316.41 g/mol
• Exact Mass: 316.11
• IUPAC Name: (5R)-5-(4-hydroxyphenyl)-11-methyl-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](c2ccc(O)cc2)N3)C1
• InChI: InChI=1S/C16H17N3O2S/c1-19-7-6-11-12(8-19)22-16-13(11)15(21)17-14(18-16)9-2-4-10(20)5-3-9/h2-5,14,18,20H,6-8H2,1H3,(H,17,21)/p+1/t14-/m1/s1
• InChIKey: FHZCWARZDJGPHN-CQSZACIVSA-O
• XLogP: 0.88
• TPSA: 65.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.41
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 6936291) is (5R)-5-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-11-methyl-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](c2ccc(O)cc2)N3)C1.

What is the InChIKey of (5R)-5-(4-hydroxyphenyl)-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 FHZCWARZDJGPHN-CQSZACIVSA-O. The full InChI is InChI=1S/C16H17N3O2S/c1-19-7-6-11-12(8-19)22-16-13(11)15(21)17-14(18-16)9-2-4-10(20)5-3-9/h2-5,14,18,20H,6-8H2,1H3,(H,17,21)/p+1/t14-/m1/s1.

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

(5R)-5-(4-hydroxyphenyl)-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 316.41 g/mol, XLogP of 0.88, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-hydroxyphenyl)-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 6936291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).