2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H26N2O6S2 — CID 21059736

About 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 21059736) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 21059736
• Molecular Formula: C21H26N2O6S2
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.12
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CNC(=S)c1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(C(C)O)C3C2)s1
• InChI: InChI=1S/C21H26N2O6S2/c1-10(24)15-12-8-11(13-6-7-14(31-13)17(30)22-5)16(23(12)18(15)25)19(26)28-9-29-20(27)21(2,3)4/h6-7,10,12,15,24H,8-9H2,1-5H3,(H,22,30)
• InChIKey: JIVFZVCBKWPJNK-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 21059736) is 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=S)c1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C(C(C)O)C3C2)s1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is JIVFZVCBKWPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-10(24)15-12-8-11(13-6-7-14(31-13)17(30)22-5)16(23(12)18(15)25)19(26)28-9-29-20(27)21(2,3)4/h6-7,10,12,15,24H,8-9H2,1-5H3,(H,22,30).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 21059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).