sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H18NNaO5S — CID 70515641

IUPACsodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OCCSC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+]
InChIInChI=1S/C14H19NO5S.Na/c1-7(2)11-9-6-10(21-5-4-20-8(3)16)12(14(18)19)15(9)13(11)17;/h7,9,11H,4-6H2,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyAXNHOJUZFBSLMS-UHFFFAOYSA-M
MW335.36 g/mol
LogP-2.87
Rot. Bonds6

About sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70515641) has the molecular formula C14H18NNaO5S and a molecular weight of 335.36 g/mol. Its IUPAC name is sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70515641
Molecular FormulaC14H18NNaO5S
Molecular Weight335.36 g/mol
Exact Mass335.08
IUPAC Namesodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)OCCSC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+]
InChIInChI=1S/C14H19NO5S.Na/c1-7(2)11-9-6-10(21-5-4-20-8(3)16)12(14(18)19)15(9)13(11)17;/h7,9,11H,4-6H2,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyAXNHOJUZFBSLMS-UHFFFAOYSA-M
XLogP-2.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-2.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22816688
sodium 3-butyl-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 161250242
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433165
6-[(1R)-1-hydroxyethyl]-3-[2-[(4-methoxyphenyl)-methylsulfonio]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88663044
sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70526893
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532030
sodium (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-(1-ethylsulfanylethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159147437
potassium (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70456426
(5R)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 6851735

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70515641) is sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)OCCSC1=C(C(=O)[O-])N2C(=O)C(C(C)C)C2C1.[Na+].
What is the InChIKey of sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AXNHOJUZFBSLMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO5S.Na/c1-7(2)11-9-6-10(21-5-4-20-8(3)16)12(14(18)19)15(9)13(11)17;/h7,9,11H,4-6H2,1-3H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 335.36 g/mol, XLogP of -2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-acetyloxyethylsulfanyl)-7-oxo-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70515641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).