(6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H19N5O6S2 — CID 54400584

About (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54400584) has the molecular formula C21H19N5O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54400584
• Molecular Formula: C21H19N5O6S2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.08
• IUPAC Name: (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=CNc1cncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)[C@@H]3SC2)n1
• InChI: InChI=1S/C21H19N5O6S2/c27-11-23-14-6-22-7-16(24-14)33-9-12-10-34-20-17(19(29)26(20)18(12)21(30)31)25-15(28)8-32-13-4-2-1-3-5-13/h1-7,11,17,20H,8-10H2,(H,25,28)(H,30,31)(H,23,24,27)/t17?,20-/m0/s1
• InChIKey: VNDKQKQWDFAHKP-OZBJMMHXSA-N
• XLogP: 0.95
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54400584) is (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CNc1cncc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)[C@@H]3SC2)n1.

What is the InChIKey of (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VNDKQKQWDFAHKP-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H19N5O6S2/c27-11-23-14-6-22-7-16(24-14)33-9-12-10-34-20-17(19(29)26(20)18(12)21(30)31)25-15(28)8-32-13-4-2-1-3-5-13/h1-7,11,17,20H,8-10H2,(H,25,28)(H,30,31)(H,23,24,27)/t17?,20-/m0/s1.

What are the key properties of (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(6-formamidopyrazin-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54400584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).