(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H16N2O8S2 — CID 70634523

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(S(=O)(=O)C(C)C#N)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C14H16N2O8S2/c1-7(4-15)26(21,22)14(23-3)12(20)16-10(11(18)19)9(5-24-8(2)17)6-25-13(14)16/h7,13H,5-6H2,1-3H3,(H,18,19)/t7?,13-,14-/m1/s1
InChIKeyZJTJKFGOYAHRTK-BZNPXSKXSA-N
MW404.42 g/mol
LogP-0.53
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70634523) has the molecular formula C14H16N2O8S2 and a molecular weight of 404.42 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70634523
Molecular FormulaC14H16N2O8S2
Molecular Weight404.42 g/mol
Exact Mass404.03
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO[C@@]1(S(=O)(=O)C(C)C#N)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21
InChIInChI=1S/C14H16N2O8S2/c1-7(4-15)26(21,22)14(23-3)12(20)16-10(11(18)19)9(5-24-8(2)17)6-25-13(14)16/h7,13H,5-6H2,1-3H3,(H,18,19)/t7?,13-,14-/m1/s1
InChIKeyZJTJKFGOYAHRTK-BZNPXSKXSA-N
XLogP-0.53
TPSA151.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-3-(acetyloxymethyl)-7-bromo-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70564862
(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88811720
(6R,7R)-7-acetyloxy-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70542884
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54335263
(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22817859
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
CID 70572485
(6S)-3-(acetyloxymethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794662
(6R,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[(2-prop-2-ynylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88818149
(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57290846
(6S)-3-(acetyloxymethyl)-7-amino-7-[2-(carboxymethyl)imidazol-2-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70553698

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70634523) is (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO[C@@]1(S(=O)(=O)C(C)C#N)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]21.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZJTJKFGOYAHRTK-BZNPXSKXSA-N. The full InChI is InChI=1S/C14H16N2O8S2/c1-7(4-15)26(21,22)14(23-3)12(20)16-10(11(18)19)9(5-24-8(2)17)6-25-13(14)16/h7,13H,5-6H2,1-3H3,(H,18,19)/t7?,13-,14-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of -0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-(1-cyanoethylsulfonyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70634523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).