benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H18N2O5S — CID 15548520

IUPACbenzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2SC1
InChIInChI=1S/C23H18N2O5S/c1-13-12-31-22-18(24-19(26)15-9-5-6-10-16(15)20(24)27)21(28)25(22)17(13)23(29)30-11-14-7-3-2-4-8-14/h2-10,18,22H,11-12H2,1H3/t18-,22-/m0/s1
InChIKeyKUJOITGLVCVZLW-AVRDEDQJSA-N
MW434.47 g/mol
LogP2.58
Rot. Bonds4

About benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15548520) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID15548520
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Namebenzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2SC1
InChIInChI=1S/C23H18N2O5S/c1-13-12-31-22-18(24-19(26)15-9-5-6-10-16(15)20(24)27)21(28)25(22)17(13)23(29)30-11-14-7-3-2-4-8-14/h2-10,18,22H,11-12H2,1H3/t18-,22-/m0/s1
InChIKeyKUJOITGLVCVZLW-AVRDEDQJSA-N
XLogP2.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15548520) is benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2SC1.
What is the InChIKey of benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KUJOITGLVCVZLW-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-13-12-31-22-18(24-19(26)15-9-5-6-10-16(15)20(24)27)21(28)25(22)17(13)23(29)30-11-14-7-3-2-4-8-14/h2-10,18,22H,11-12H2,1H3/t18-,22-/m0/s1.
What are the key properties of benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S,7S)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15548520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).