(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H14N2O4S2 — CID 57290846

IUPAC(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=S)[C@@](C)(N)[C@@H]2SC1
InChIInChI=1S/C11H14N2O4S2/c1-5(14)17-3-6-4-19-10-11(2,12)9(18)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyMYKGUYQPIOMQGB-WDEREUQCSA-N
MW302.38 g/mol
LogP0.32
Rot. Bonds3

About (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57290846) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57290846
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=S)[C@@](C)(N)[C@@H]2SC1
InChIInChI=1S/C11H14N2O4S2/c1-5(14)17-3-6-4-19-10-11(2,12)9(18)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyMYKGUYQPIOMQGB-WDEREUQCSA-N
XLogP0.32
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,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)-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)-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-carbamimidoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22826427
(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(6R)-3-(acetyloxymethyl)-7-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57113146
(6R,7R)-7-acetyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789713
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=S)[C@@](C)(N)[C@@H]2SC1.
What is the InChIKey of (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MYKGUYQPIOMQGB-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-5(14)17-3-6-4-19-10-11(2,12)9(18)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-3-(acetyloxymethyl)-7-amino-7-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57290846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).