(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15N3O7S — CID 88811720

IUPAC(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(N(C#N)C(C)=O)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]21
InChIInChI=1S/C14H15N3O7S/c1-7(18)16(6-15)14(23-3)12(22)17-10(11(20)21)9(4-24-8(2)19)5-25-13(14)17/h13H,4-5H2,1-3H3,(H,20,21)/t13-,14?/m0/s1
InChIKeyQSBAZDCJHUTZSW-LSLKUGRBSA-N
MW369.36 g/mol
LogP-0.52
Rot. Bonds5

About (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88811720) has the molecular formula C14H15N3O7S and a molecular weight of 369.36 g/mol. Its IUPAC name is (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88811720
Molecular FormulaC14H15N3O7S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1(N(C#N)C(C)=O)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]21
InChIInChI=1S/C14H15N3O7S/c1-7(18)16(6-15)14(23-3)12(22)17-10(11(20)21)9(4-24-8(2)19)5-25-13(14)17/h13H,4-5H2,1-3H3,(H,20,21)/t13-,14?/m0/s1
InChIKeyQSBAZDCJHUTZSW-LSLKUGRBSA-N
XLogP-0.52
TPSA137.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
(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
(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
(6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88746159
(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
(6R,7R)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-(4-oxo-1-pyridinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625582

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(N(C#N)C(C)=O)C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]21.
What is the InChIKey of (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QSBAZDCJHUTZSW-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H15N3O7S/c1-7(18)16(6-15)14(23-3)12(22)17-10(11(20)21)9(4-24-8(2)19)5-25-13(14)17/h13H,4-5H2,1-3H3,(H,20,21)/t13-,14?/m0/s1.
What are the key properties of (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 369.36 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[acetyl(cyano)amino]-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88811720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).