benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H23N3O4S — CID 10096403

IUPACbenzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)OCC12
InChIInChI=1S/C26H23N3O4S/c27-22-20-15-32-21(16-34-19-11-13-28-14-12-19)23(29(20)25(22)30)26(31)33-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,24H,15-16,27H2
InChIKeyCEEXZGBBWOXQTB-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.29
Rot. Bonds7

About benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10096403) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10096403
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Namebenzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESNC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)OCC12
InChIInChI=1S/C26H23N3O4S/c27-22-20-15-32-21(16-34-19-11-13-28-14-12-19)23(29(20)25(22)30)26(31)33-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,24H,15-16,27H2
InChIKeyCEEXZGBBWOXQTB-UHFFFAOYSA-N
XLogP3.29
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10096403) is benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3ccncc3)OCC12.
What is the InChIKey of benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is CEEXZGBBWOXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c27-22-20-15-32-21(16-34-19-11-13-28-14-12-19)23(29(20)25(22)30)26(31)33-24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,22,24H,15-16,27H2.
What are the key properties of benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 7-amino-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10096403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).