(6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H19N5O5S2 — CID 54176529

About (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54176529) has the molecular formula C15H19N5O5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54176529
• Molecular Formula: C15H19N5O5S2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.08
• IUPAC Name: (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCC(C)n1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)n[nH]c(=O)c1=O
• InChI: InChI=1S/C15H19N5O5S2/c1-3-6(2)19-12(23)10(21)17-18-15(19)27-5-7-4-26-13-8(16)11(22)20(13)9(7)14(24)25/h6,8,13H,3-5,16H2,1-2H3,(H,17,21)(H,24,25)/t6?,8?,13-/m0/s1
• InChIKey: OYUAIAOSSOVZEM-SFQQDOGFSA-N
• XLogP: -0.42
• TPSA: 151.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54176529) is (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(C)n1c(SCC2=C(C(=O)O)N3C(=O)C(N)[C@@H]3SC2)n[nH]c(=O)c1=O.

What is the InChIKey of (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OYUAIAOSSOVZEM-SFQQDOGFSA-N. The full InChI is InChI=1S/C15H19N5O5S2/c1-3-6(2)19-12(23)10(21)17-18-15(19)27-5-7-4-26-13-8(16)11(22)20(13)9(7)14(24)25/h6,8,13H,3-5,16H2,1-2H3,(H,17,21)(H,24,25)/t6?,8?,13-/m0/s1.

What are the key properties of (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(4-butan-2-yl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54176529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).