(6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C15H17N3O8S2 — CID 70614000

About (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70614000) has the molecular formula C15H17N3O8S2 and a molecular weight of 431.45 g/mol. Its IUPAC name is (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70614000
• Molecular Formula: C15H17N3O8S2
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.05
• IUPAC Name: (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(C#N)S(C)=O)[C@H]2SC1
• InChI: InChI=1S/C15H17N3O8S2/c1-6(19)26-15(25-2)7-5-27-13-9(12(21)18(13)10(7)14(22)23)17-11(20)8(4-16)28(3)24/h8-9,13,15H,5H2,1-3H3,(H,17,20)(H,22,23)/t8?,9-,13+,15?,28?/m0/s1
• InChIKey: NKMVHSCHURWFAC-XMWKGVPUSA-N
• XLogP: -1.47
• TPSA: 163.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70614000) is (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(OC(C)=O)C1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(C#N)S(C)=O)[C@H]2SC1.

What is the InChIKey of (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NKMVHSCHURWFAC-XMWKGVPUSA-N. The full InChI is InChI=1S/C15H17N3O8S2/c1-6(19)26-15(25-2)7-5-27-13-9(12(21)18(13)10(7)14(22)23)17-11(20)8(4-16)28(3)24/h8-9,13,15H,5H2,1-3H3,(H,17,20)(H,22,23)/t8?,9-,13+,15?,28?/m0/s1.

What are the key properties of (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of -1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-3-[acetyloxy(methoxy)methyl]-7-[(2-cyano-2-methylsulfinylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70614000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).