benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H17ClN2O4S — CID 70632278

IUPACbenzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN#CCC(=O)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Cl)CS[C@H]12
InChIInChI=1S/C23H17ClN2O4S/c24-16-13-31-22-18(17(27)11-12-25)21(28)26(22)19(16)23(29)30-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20,22H,11,13H2/t18?,22-/m1/s1
InChIKeySAKKYYYUWICDKX-LMNIDFBRSA-N
MW452.92 g/mol
LogP3.78
Rot. Bonds6

About benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70632278) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70632278
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Namebenzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN#CCC(=O)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Cl)CS[C@H]12
InChIInChI=1S/C23H17ClN2O4S/c24-16-13-31-22-18(17(27)11-12-25)21(28)26(22)19(16)23(29)30-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20,22H,11,13H2/t18?,22-/m1/s1
InChIKeySAKKYYYUWICDKX-LMNIDFBRSA-N
XLogP3.78
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R,7R)-7-[3,5-bis[(6R,7R)-2-benzhydryloxycarbonyl-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1,3,5-triazinan-1-yl]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11040529
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54229712
benzhydryl (6R)-3-ethynyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88600753
benzhydryl (6R,7R)-7-formamido-3-(3-methoxyprop-1-ynyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10600130
benzhydryl (6R,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70447629
4-[[(6R,7S)-2-benzhydryloxycarbonyl-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 154410950
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70632278) is benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N#CCC(=O)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(Cl)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SAKKYYYUWICDKX-LMNIDFBRSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c24-16-13-31-22-18(17(27)11-12-25)21(28)26(22)19(16)23(29)30-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20,22H,11,13H2/t18?,22-/m1/s1.
What are the key properties of benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 452.92 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-3-chloro-7-(2-cyanoacetyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70632278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).