benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H20N2O3S — CID 57245417

IUPACbenzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(C=CC#N)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-23(13-8-14-24)21(25-18(26)15-19(25)29-23)22(27)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-13,19-21H,15H2,1H3/t19-,21+,23+/m1/s1
InChIKeySQDTYTNYTRMIAM-NWSQWKLXSA-N
MW404.49 g/mol
LogP3.83
Rot. Bonds5

About benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 57245417) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID57245417
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Namebenzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(C=CC#N)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-23(13-8-14-24)21(25-18(26)15-19(25)29-23)22(27)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-13,19-21H,15H2,1H3/t19-,21+,23+/m1/s1
InChIKeySQDTYTNYTRMIAM-NWSQWKLXSA-N
XLogP3.83
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 57245417) is benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(C=CC#N)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SQDTYTNYTRMIAM-NWSQWKLXSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-23(13-8-14-24)21(25-18(26)15-19(25)29-23)22(27)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-13,19-21H,15H2,1H3/t19-,21+,23+/m1/s1.
What are the key properties of benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 57245417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).