benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H28N2O5S2 — CID 11050394

IUPACbenzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(=O)c3ccccc3)CSC12
InChIInChI=1S/C35H28N2O5S2/c38-28(21-23-13-5-1-6-14-23)36-29-32(39)37-30(27(22-43-33(29)37)44-35(41)26-19-11-4-12-20-26)34(40)42-31(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,29,31,33H,21-22H2,(H,36,38)
InChIKeyVSFQYSOIRFGTBF-UHFFFAOYSA-N
MW620.75 g/mol
LogP5.75
Rot. Bonds9

About benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 11050394) has the molecular formula C35H28N2O5S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID11050394
Molecular FormulaC35H28N2O5S2
Molecular Weight620.75 g/mol
Exact Mass620.14
IUPAC Namebenzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(=O)c3ccccc3)CSC12
InChIInChI=1S/C35H28N2O5S2/c38-28(21-23-13-5-1-6-14-23)36-29-32(39)37-30(27(22-43-33(29)37)44-35(41)26-19-11-4-12-20-26)34(40)42-31(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,29,31,33H,21-22H2,(H,36,38)
InChIKeyVSFQYSOIRFGTBF-UHFFFAOYSA-N
XLogP5.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

benzhydryl (6S)-3-(4-methoxybenzoyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54517534
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139756706
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-pyrimidin-2-ylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67687201
benzhydryl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139755044
2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid
CID 70265847
benzhydryl 8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22392871
benzhydryl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54235395
benzhydryl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10896670
[2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium
CID 19806617
benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67834619
benzhydryl (6R,7R)-3-(4,5-dihydro-3H-pyrazol-3-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14313100
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 11050394) is benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SC(=O)c3ccccc3)CSC12.
What is the InChIKey of benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VSFQYSOIRFGTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O5S2/c38-28(21-23-13-5-1-6-14-23)36-29-32(39)37-30(27(22-43-33(29)37)44-35(41)26-19-11-4-12-20-26)34(40)42-31(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,29,31,33H,21-22H2,(H,36,38).
What are the key properties of benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-benzoylsulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11050394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).