(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C25H21NO6S — CID 70504164

IUPAC(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OC1OC(=O)c2ccccc21)C1=C(SC=Cc2ccccc2)C[C@@H]2[C@H](CCO)C(=O)N12
InChIInChI=1S/C25H21NO6S/c27-12-10-18-19-14-20(33-13-11-15-6-2-1-3-7-15)21(26(19)22(18)28)24(30)32-25-17-9-5-4-8-16(17)23(29)31-25/h1-9,11,13,18-19,25,27H,10,12,14H2/t18-,19+,25?/m0/s1
InChIKeyHRTFZAXICKTHMV-HPLQXTBUSA-N
MW463.51 g/mol
LogP3.63
Rot. Bonds7

About (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70504164) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70504164
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OC1OC(=O)c2ccccc21)C1=C(SC=Cc2ccccc2)C[C@@H]2[C@H](CCO)C(=O)N12
InChIInChI=1S/C25H21NO6S/c27-12-10-18-19-14-20(33-13-11-15-6-2-1-3-7-15)21(26(19)22(18)28)24(30)32-25-17-9-5-4-8-16(17)23(29)31-25/h1-9,11,13,18-19,25,27H,10,12,14H2/t18-,19+,25?/m0/s1
InChIKeyHRTFZAXICKTHMV-HPLQXTBUSA-N
XLogP3.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70504164) is (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OC1OC(=O)c2ccccc21)C1=C(SC=Cc2ccccc2)C[C@@H]2[C@H](CCO)C(=O)N12.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HRTFZAXICKTHMV-HPLQXTBUSA-N. The full InChI is InChI=1S/C25H21NO6S/c27-12-10-18-19-14-20(33-13-11-15-6-2-1-3-7-15)21(26(19)22(18)28)24(30)32-25-17-9-5-4-8-16(17)23(29)31-25/h1-9,11,13,18-19,25,27H,10,12,14H2/t18-,19+,25?/m0/s1.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(3-oxo-1H-2-benzofuran-1-yl) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.63, 7 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) (5R,6S)-6-(2-hydroxyethyl)-7-oxo-3-(2-phenylethenylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70504164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).