(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H16N2O6S — CID 18602436

IUPAC(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12
InChIInChI=1S/C22H16N2O6S/c1-12(29-21(28)14-5-3-2-4-6-14)16-18(25)24-17(20(26)27)22(31-19(16)24)30-15-9-7-13(11-23)8-10-15/h2-10,12,16,19H,1H3,(H,26,27)/t12-,16+,19?/m1/s1
InChIKeyMBAYOOJOMIIQQE-HNENUHGKSA-N
MW436.45 g/mol
LogP2.97
Rot. Bonds6

About (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18602436) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18602436
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](OC(=O)c1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12
InChIInChI=1S/C22H16N2O6S/c1-12(29-21(28)14-5-3-2-4-6-14)16-18(25)24-17(20(26)27)22(31-19(16)24)30-15-9-7-13(11-23)8-10-15/h2-10,12,16,19H,1H3,(H,26,27)/t12-,16+,19?/m1/s1
InChIKeyMBAYOOJOMIIQQE-HNENUHGKSA-N
XLogP2.97
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18602436) is (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](OC(=O)c1ccccc1)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C#N)cc3)SC12.
What is the InChIKey of (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MBAYOOJOMIIQQE-HNENUHGKSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-12(29-21(28)14-5-3-2-4-6-14)16-18(25)24-17(20(26)27)22(31-19(16)24)30-15-9-7-13(11-23)8-10-15/h2-10,12,16,19H,1H3,(H,26,27)/t12-,16+,19?/m1/s1.
What are the key properties of (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 436.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R)-1-benzoyloxyethyl]-3-(4-cyanophenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18602436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).