benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N2O4S2 — CID 54427268

IUPACbenzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)SC(N)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](C)[C@H]2SC1
InChIInChI=1S/C24H24N2O4S2/c1-14-22(28)26-19(18(13-31-23(14)26)21(25)32-15(2)27)24(29)30-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,20-21,23H,13,25H2,1-2H3/t14-,21?,23-/m1/s1
InChIKeyWEZCUFLGBHXMGU-YSKCATNHSA-N
MW468.60 g/mol
LogP3.69
Rot. Bonds6

About benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54427268) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54427268
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Namebenzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)SC(N)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](C)[C@H]2SC1
InChIInChI=1S/C24H24N2O4S2/c1-14-22(28)26-19(18(13-31-23(14)26)21(25)32-15(2)27)24(29)30-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,20-21,23H,13,25H2,1-2H3/t14-,21?,23-/m1/s1
InChIKeyWEZCUFLGBHXMGU-YSKCATNHSA-N
XLogP3.69
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (6R,7S)-3-(1-acetyloxypropyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54153669
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-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70396603
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R,7R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10599183
benzhydryl (6R,7R)-7-amino-3-(methoxymethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91241299
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,7R)-7-(dimethylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70447629
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-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
benzhydryl (6S,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54180736
benzhydryl (6S,7S)-7-amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86317153

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54427268) is benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)SC(N)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](C)[C@H]2SC1.
What is the InChIKey of benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WEZCUFLGBHXMGU-YSKCATNHSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-14-22(28)26-19(18(13-31-23(14)26)21(25)32-15(2)27)24(29)30-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14,20-21,23H,13,25H2,1-2H3/t14-,21?,23-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-[acetylsulfanyl(amino)methyl]-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).