benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

C25H27ClN2O4S2 — CID 67745181

IUPACbenzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SCC3CCCO3)CS[C@@H]12
InChIInChI=1S/C25H26N2O4S2.ClH/c26-20-23(28)27-21(19(15-33-24(20)27)32-14-18-12-7-13-30-18)25(29)31-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-11,18,20,22,24H,7,12-15,26H2;1H/t18?,20?,24-;/m0./s1
InChIKeyQBASZHHTCWFKMC-XRMCHRGESA-N
MW519.09 g/mol
LogP4.11
Rot. Bonds7

About benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (PubChem CID 67745181) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
PubChem CID67745181
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC Namebenzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
SMILESCl.NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SCC3CCCO3)CS[C@@H]12
InChIInChI=1S/C25H26N2O4S2.ClH/c26-20-23(28)27-21(19(15-33-24(20)27)32-14-18-12-7-13-30-18)25(29)31-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-11,18,20,22,24H,7,12-15,26H2;1H/t18?,20?,24-;/m0./s1
InChIKeyQBASZHHTCWFKMC-XRMCHRGESA-N
XLogP4.11
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The IUPAC name of benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride (CID 67745181) is benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride.
What is the SMILES notation for benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The canonical SMILES for benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is Cl.NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(SCC3CCCO3)CS[C@@H]12.
What is the InChIKey of benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
The InChIKey is QBASZHHTCWFKMC-XRMCHRGESA-N. The full InChI is InChI=1S/C25H26N2O4S2.ClH/c26-20-23(28)27-21(19(15-33-24(20)27)32-14-18-12-7-13-30-18)25(29)31-22(16-8-3-1-4-9-16)17-10-5-2-6-11-17;/h1-6,8-11,18,20,22,24H,7,12-15,26H2;1H/t18?,20?,24-;/m0./s1.
What are the key properties of benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride?
benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6S)-7-amino-8-oxo-3-(oxolan-2-ylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride is sourced from PubChem (CID 67745181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).