(6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H17N4O3S+ — CID 67840284

About (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67840284) has the molecular formula C16H17N4O3S+ and a molecular weight of 345.40 g/mol. Its IUPAC name is (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67840284
• Molecular Formula: C16H17N4O3S+
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.10
• IUPAC Name: (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1c2cccn2cc[n+]1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C16H16N4O3S/c1-9-11-3-2-4-18(11)5-6-19(9)7-10-8-24-15-12(17)14(21)20(15)13(10)16(22)23/h2-6,12,15H,7-8,17H2,1H3/p+1/t12?,15-/m0/s1
• InChIKey: YVARIVOEUXCPSI-CVRLYYSRSA-O
• XLogP: 0.12
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67840284) is (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-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-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1c2cccn2cc[n+]1CC1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.

What is the InChIKey of (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YVARIVOEUXCPSI-CVRLYYSRSA-O. The full InChI is InChI=1S/C16H16N4O3S/c1-9-11-3-2-4-18(11)5-6-19(9)7-10-8-24-15-12(17)14(21)20(15)13(10)16(22)23/h2-6,12,15H,7-8,17H2,1H3/p+1/t12?,15-/m0/s1.

What are the key properties of (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(1-methylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67840284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).