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

C20H18N2O3S — CID 53486295

IUPACbenzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCSC12
InChIInChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19?/m0/s1
InChIKeyNYYBPASOTOAXQW-UCFFOFKASA-N
MW366.44 g/mol
LogP2.45
Rot. Bonds4

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

benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 53486295) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID53486295
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Namebenzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESN[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCSC12
InChIInChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19?/m0/s1
InChIKeyNYYBPASOTOAXQW-UCFFOFKASA-N
XLogP2.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
(7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12941983
benzhydryl (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863
benzhydryl (6R)-7-amino-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
benzhydryl (6S)-7-[(2-cyano-2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54160439
benzhydryl (6R)-7-(3-cyanopropanethioylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710488
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 (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 53486295) is benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=CCSC12.
What is the InChIKey of benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NYYBPASOTOAXQW-UCFFOFKASA-N. The full InChI is InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19?/m0/s1.
What are the key properties of benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 53486295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).