(6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C15H21N5O5S2 — CID 70071761

About (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70071761) has the molecular formula C15H21N5O5S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

• Compound Name: (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
• PubChem CID: 70071761
• Molecular Formula: C15H21N5O5S2
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.10
• IUPAC Name: (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
• SMILES: COC1(Sc2nnnn2C)C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@@H]21
• InChI: InChI=1S/C15H21N5O5S2/c1-8-7-27(23,24)12-15(25-6,26-13-16-17-18-19(13)5)11(22)20(12)9(8)10(21)14(2,3)4/h12H,7H2,1-6H3/t12-,15?/m1/s1
• InChIKey: YVIDATFYGGHUKG-KEKZHRQWSA-N
• XLogP: 0.13
• TPSA: 124.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The IUPAC name of (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70071761) is (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

What is the SMILES notation for (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The canonical SMILES for (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COC1(Sc2nnnn2C)C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@@H]21.

What is the InChIKey of (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

The InChIKey is YVIDATFYGGHUKG-KEKZHRQWSA-N. The full InChI is InChI=1S/C15H21N5O5S2/c1-8-7-27(23,24)12-15(25-6,26-13-16-17-18-19(13)5)11(22)20(12)9(8)10(21)14(2,3)4/h12H,7H2,1-6H3/t12-,15?/m1/s1.

What are the key properties of (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?

(6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 415.50 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-(1-methyltetrazol-5-yl)sulfanyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).