benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C28H24N2O4S2 — CID 57136407

IUPACbenzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(=S)CS[C@@H]12
InChIInChI=1S/C28H24N2O4S2/c31-22(16-18-10-4-1-5-11-18)29-23-26(32)30-24(21(35)17-36-27(23)30)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23-25,27H,16-17H2,(H,29,31)/t23-,24?,27+/m1/s1
InChIKeyOMGBYGQFXNTBMU-WRNLUVMSSA-N
MW516.64 g/mol
LogP3.70
Rot. Bonds7

About benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 57136407) has the molecular formula C28H24N2O4S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID57136407
Molecular FormulaC28H24N2O4S2
Molecular Weight516.64 g/mol
Exact Mass516.12
IUPAC Namebenzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(=S)CS[C@@H]12
InChIInChI=1S/C28H24N2O4S2/c31-22(16-18-10-4-1-5-11-18)29-23-26(32)30-24(21(35)17-36-27(23)30)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23-25,27H,16-17H2,(H,29,31)/t23-,24?,27+/m1/s1
InChIKeyOMGBYGQFXNTBMU-WRNLUVMSSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (3E,6R)-3-(acetyloxymethylidene)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70524288
benzhydryl (2R,3S,6S,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 93077278
benzhydryl (2R,6S,7R)-3,8-dioxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 88843256
benzhydryl (6S)-3-carbonochloridoyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 54377522
benzhydryl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69010909
benzhydryl (2R,6S,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 57220147
benzhydryl (2R,6S,7R)-3-(methylsulfanylmethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70636341
benzhydryl (6S)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 18604298
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
benzhydryl (6R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70523946
benzhydryl (2R,6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 154432521

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 57136407) is benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)C(=S)CS[C@@H]12.
What is the InChIKey of benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is OMGBYGQFXNTBMU-WRNLUVMSSA-N. The full InChI is InChI=1S/C28H24N2O4S2/c31-22(16-18-10-4-1-5-11-18)29-23-26(32)30-24(21(35)17-36-27(23)30)28(33)34-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23-25,27H,16-17H2,(H,29,31)/t23-,24?,27+/m1/s1.
What are the key properties of benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-sulfanylidene-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 57136407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).