benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C20H17NO3S — CID 174345017

IUPACbenzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1C=CN2C(=O)C[C@H]2S1
InChIInChI=1S/C20H17NO3S/c22-17-13-18-21(17)12-11-16(25-18)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2/t16?,18-/m1/s1
InChIKeyPYEVGNNGVPGDSZ-UHUGOGIASA-N
MW351.43 g/mol
LogP3.51
Rot. Bonds4

About benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 174345017) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID174345017
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Namebenzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C1C=CN2C(=O)C[C@H]2S1
InChIInChI=1S/C20H17NO3S/c22-17-13-18-21(17)12-11-16(25-18)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2/t16?,18-/m1/s1
InChIKeyPYEVGNNGVPGDSZ-UHUGOGIASA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 174345017) is benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1C=CN2C(=O)C[C@H]2S1.
What is the InChIKey of benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is PYEVGNNGVPGDSZ-UHUGOGIASA-N. The full InChI is InChI=1S/C20H17NO3S/c22-17-13-18-21(17)12-11-16(25-18)20(23)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16,18-19H,13H2/t16?,18-/m1/s1.
What are the key properties of benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 174345017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).