benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C25H23ClN2O6S — CID 67908919

IUPACbenzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC1=CC(OC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@@H]3SC2)OC1=O.Cl
InChIInChI=1S/C25H22N2O6S.ClH/c1-14-12-18(32-24(14)29)31-17-13-34-23-19(26)22(28)27(23)20(17)25(30)33-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-12,18-19,21,23H,13,26H2,1H3;1H/t18?,19-,23+;/m1./s1
InChIKeyMEFAWBIFTBEBFB-LRHFDLDQSA-N
MW514.99 g/mol
LogP3.04
Rot. Bonds6

About benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 67908919) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID67908919
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Namebenzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCC1=CC(OC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@@H]3SC2)OC1=O.Cl
InChIInChI=1S/C25H22N2O6S.ClH/c1-14-12-18(32-24(14)29)31-17-13-34-23-19(26)22(28)27(23)20(17)25(30)33-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-12,18-19,21,23H,13,26H2,1H3;1H/t18?,19-,23+;/m1./s1
InChIKeyMEFAWBIFTBEBFB-LRHFDLDQSA-N
XLogP3.04
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
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-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
benzhydryl 7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 53394822
benzhydryl (6S)-7-amino-3-[(Z)-but-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70445681
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,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
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-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 67908919) is benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is CC1=CC(OC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)[C@@H](N)[C@@H]3SC2)OC1=O.Cl.
What is the InChIKey of benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is MEFAWBIFTBEBFB-LRHFDLDQSA-N. The full InChI is InChI=1S/C25H22N2O6S.ClH/c1-14-12-18(32-24(14)29)31-17-13-34-23-19(26)22(28)27(23)20(17)25(30)33-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16;/h2-12,18-19,21,23H,13,26H2,1H3;1H/t18?,19-,23+;/m1./s1.
What are the key properties of benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 514.99 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S,7R)-7-amino-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 67908919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).