O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride

C22H23ClN2O2S2 — CID 131713539

IUPACO-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride
SMILESCCC1=C(C(=S)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)[C@H]2SC1.Cl
InChIInChI=1S/C22H22N2O2S2.ClH/c1-2-14-13-28-21-17(23)20(25)24(21)18(14)22(27)26-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17,19,21H,2,13,23H2,1H3;1H/t17?,21-;/m1./s1
InChIKeyHIGIHBUNBHWMSL-ACGHUIMASA-N
MW447.03 g/mol
LogP4.45
Rot. Bonds5

About O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride

O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride (PubChem CID 131713539) has the molecular formula C22H23ClN2O2S2 and a molecular weight of 447.03 g/mol. Its IUPAC name is O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride.

Molecular Properties

Compound NameO-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride
PubChem CID131713539
Molecular FormulaC22H23ClN2O2S2
Molecular Weight447.03 g/mol
Exact Mass446.09
IUPAC NameO-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride
SMILESCCC1=C(C(=S)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)[C@H]2SC1.Cl
InChIInChI=1S/C22H22N2O2S2.ClH/c1-2-14-13-28-21-17(23)20(25)24(21)18(14)22(27)26-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17,19,21H,2,13,23H2,1H3;1H/t17?,21-;/m1./s1
InChIKeyHIGIHBUNBHWMSL-ACGHUIMASA-N
XLogP4.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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)-7-amino-3-(ethylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67712765
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 (6R)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70487560
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl 7-amino-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13127402
benzhydryl (6R,7R)-7-amino-3-(methylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11744640
O-benzhydryl (6R,7R)-7-amino-3-(5-amino-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780262
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 (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
benzhydryl (6R,7R)-7-amino-3-[[(E)-but-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70591727
benzhydryl (6S)-7-amino-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54118424

Frequently Asked Questions

What is the IUPAC name of O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride?
The IUPAC name of O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride (CID 131713539) is O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride.
What is the SMILES notation for O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride?
The canonical SMILES for O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride is CCC1=C(C(=S)OC(c2ccccc2)c2ccccc2)N2C(=O)C(N)[C@H]2SC1.Cl.
What is the InChIKey of O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride?
The InChIKey is HIGIHBUNBHWMSL-ACGHUIMASA-N. The full InChI is InChI=1S/C22H22N2O2S2.ClH/c1-2-14-13-28-21-17(23)20(25)24(21)18(14)22(27)26-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17,19,21H,2,13,23H2,1H3;1H/t17?,21-;/m1./s1.
What are the key properties of O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride?
O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride has a molecular weight of 447.03 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzhydryl (6R)-7-amino-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate;hydrochloride is sourced from PubChem (CID 131713539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).