benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C27H25N3O3S2 — CID 67948087

IUPACbenzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC1C(=O)N2CC(SC=Cc3ccccn3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C27H25N3O3S2/c28-22-24(31)30-17-27(18-34-25(22)30,35-16-14-21-13-7-8-15-29-21)26(32)33-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22-23,25H,17-18,28H2/t22?,25-,27?/m1/s1
InChIKeyUNWXVKVMYVNFMC-BDPYJCKOSA-N
MW503.65 g/mol
LogP4.10
Rot. Bonds7

About benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67948087) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID67948087
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Namebenzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESNC1C(=O)N2CC(SC=Cc3ccccn3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12
InChIInChI=1S/C27H25N3O3S2/c28-22-24(31)30-17-27(18-34-25(22)30,35-16-14-21-13-7-8-15-29-21)26(32)33-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22-23,25H,17-18,28H2/t22?,25-,27?/m1/s1
InChIKeyUNWXVKVMYVNFMC-BDPYJCKOSA-N
XLogP4.10
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70396610
benzhydryl (6R)-7-amino-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388221
benzhydryl (6R)-7-amino-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67939127
benzhydryl (6R)-7-formamido-8-oxo-3-[(E)-2-pyridin-2-ylethenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88528724
benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 174366087
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 173323263
benzhydryl (6R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70524239
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-(2-pyridin-3-ylethenyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70387878
benzhydryl (6R)-7-(N-acetylanilino)-3-(2-methylprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 67833347
benzhydryl (3R,5R,6R)-6-amino-3-[3-[(4-methylphenyl)methylideneamino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139766066
(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67712618

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67948087) is benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is NC1C(=O)N2CC(SC=Cc3ccccn3)(C(=O)OC(c3ccccc3)c3ccccc3)CS[C@H]12.
What is the InChIKey of benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is UNWXVKVMYVNFMC-BDPYJCKOSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c28-22-24(31)30-17-27(18-34-25(22)30,35-16-14-21-13-7-8-15-29-21)26(32)33-23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-16,22-23,25H,17-18,28H2/t22?,25-,27?/m1/s1.
What are the key properties of benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 503.65 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-7-amino-8-oxo-3-(2-pyridin-2-ylethenylsulfanyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67948087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).