(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H19NO7S — CID 20526352

IUPAC(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OC3OC(=O)c4ccccc43)=C(S(=O)c3ccccc3)CC12
InChIInChI=1S/C23H19NO7S/c1-12(25)18-16-11-17(32(29)13-7-3-2-4-8-13)19(24(16)20(18)26)22(28)31-23-15-10-6-5-9-14(15)21(27)30-23/h2-10,12,16,18,23,25H,11H2,1H3
InChIKeyBRAMGWJVRZODJX-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.03
Rot. Bonds5

About (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 20526352) has the molecular formula C23H19NO7S and a molecular weight of 453.47 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID20526352
Molecular FormulaC23H19NO7S
Molecular Weight453.47 g/mol
Exact Mass453.09
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OC3OC(=O)c4ccccc43)=C(S(=O)c3ccccc3)CC12
InChIInChI=1S/C23H19NO7S/c1-12(25)18-16-11-17(32(29)13-7-3-2-4-8-13)19(24(16)20(18)26)22(28)31-23-15-10-6-5-9-14(15)21(27)30-23/h2-10,12,16,18,23,25H,11H2,1H3
InChIKeyBRAMGWJVRZODJX-UHFFFAOYSA-N
XLogP2.03
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 20526352) is (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OC3OC(=O)c4ccccc43)=C(S(=O)c3ccccc3)CC12.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BRAMGWJVRZODJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7S/c1-12(25)18-16-11-17(32(29)13-7-3-2-4-8-13)19(24(16)20(18)26)22(28)31-23-15-10-6-5-9-14(15)21(27)30-23/h2-10,12,16,18,23,25H,11H2,1H3.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 20526352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).