sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H20NNaO7S — CID 59965445

About sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59965445) has the molecular formula C23H20NNaO7S and a molecular weight of 477.47 g/mol. Its IUPAC name is sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 59965445
• Molecular Formula: C23H20NNaO7S
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.09
• IUPAC Name: sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(O)C1C(=O)N2C(C(=O)[O-])=C(COc3cccc4c3-c3ccccc3S4(=O)=O)[C@H](C)C12.[Na+]
• InChI: InChI=1S/C23H21NO7S.Na/c1-11-14(21(23(27)28)24-20(11)18(12(2)25)22(24)26)10-31-15-7-5-9-17-19(15)13-6-3-4-8-16(13)32(17,29)30;/h3-9,11-12,18,20,25H,10H2,1-2H3,(H,27,28);/q;+1/p-1/t11-,12?,18?,20?;/m0./s1
• InChIKey: WHNFWUYJCZUEHX-OKLYXESSSA-M
• XLogP: -2.26
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59965445) is sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)[O-])=C(COc3cccc4c3-c3ccccc3S4(=O)=O)[C@H](C)C12.[Na+].

What is the InChIKey of sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is WHNFWUYJCZUEHX-OKLYXESSSA-M. The full InChI is InChI=1S/C23H21NO7S.Na/c1-11-14(21(23(27)28)24-20(11)18(12(2)25)22(24)26)10-31-15-7-5-9-17-19(15)13-6-3-4-8-16(13)32(17,29)30;/h3-9,11-12,18,20,25H,10H2,1-2H3,(H,27,28);/q;+1/p-1/t11-,12?,18?,20?;/m0./s1.

What are the key properties of sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 477.47 g/mol, XLogP of -2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4S)-3-[(5,5-dioxodibenzothiophen-1-yl)oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59965445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).