(2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H20N2O5S — CID 91031520

About (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 91031520) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 91031520
• Molecular Formula: C18H20N2O5S
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.11
• IUPAC Name: (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC(C)=CC(=C1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1
• InChI: InChI=1S/C18H20N2O5S/c1-10(2)9-11(12-7-5-6-8-19-12)13-15(21)20-14(17(22)23)18(3,4)26(24,25)16(13)20/h5-9,14,16H,1-4H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: LOELYFUDKJFDCJ-GOEBONIOSA-N
• XLogP: 1.63
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 91031520) is (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)=CC(=C1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1.

What is the InChIKey of (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is LOELYFUDKJFDCJ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10(2)9-11(12-7-5-6-8-19-12)13-15(21)20-14(17(22)23)18(3,4)26(24,25)16(13)20/h5-9,14,16H,1-4H3,(H,22,23)/t14-,16+/m0/s1.

What are the key properties of (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 91031520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).