(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H15N3O4S — CID 67807969

IUPAC(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)c1ccc2c[n+](CC3C=C(C(=O)[O-])N4C(=O)C[C@H]4S3)ccn12
InChIInChI=1S/C17H15N3O4S/c1-10(21)13-3-2-11-8-18(4-5-19(11)13)9-12-6-14(17(23)24)20-15(22)7-16(20)25-12/h2-6,8,12,16H,7,9H2,1H3/t12?,16-/m1/s1
InChIKeyRFDHYFXWNZAODU-PVQCJRHBSA-N
MW357.39 g/mol
LogP-0.26
Rot. Bonds4

About (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 67807969) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID67807969
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)c1ccc2c[n+](CC3C=C(C(=O)[O-])N4C(=O)C[C@H]4S3)ccn12
InChIInChI=1S/C17H15N3O4S/c1-10(21)13-3-2-11-8-18(4-5-19(11)13)9-12-6-14(17(23)24)20-15(22)7-16(20)25-12/h2-6,8,12,16H,7,9H2,1H3/t12?,16-/m1/s1
InChIKeyRFDHYFXWNZAODU-PVQCJRHBSA-N
XLogP-0.26
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 67807969) is (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)c1ccc2c[n+](CC3C=C(C(=O)[O-])N4C(=O)C[C@H]4S3)ccn12.
What is the InChIKey of (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RFDHYFXWNZAODU-PVQCJRHBSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10(21)13-3-2-11-8-18(4-5-19(11)13)9-12-6-14(17(23)24)20-15(22)7-16(20)25-12/h2-6,8,12,16H,7,9H2,1H3/t12?,16-/m1/s1.
What are the key properties of (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 357.39 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(6-acetylpyrrolo[1,2-a]pyrazin-2-ium-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 67807969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).