sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H8NNaO4S2 — CID 70434836

IUPACsodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1csc(OC2=C(C(=O)[O-])N3C(=O)CC3S2)c1.[Na+]
InChIInChI=1S/C11H9NO4S2.Na/c1-5-2-8(17-4-5)16-11-9(10(14)15)12-6(13)3-7(12)18-11;/h2,4,7H,3H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyQRCXXDOTZHBZKA-UHFFFAOYSA-M
MW305.31 g/mol
LogP-2.34
Rot. Bonds3

About sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70434836) has the molecular formula C11H8NNaO4S2 and a molecular weight of 305.31 g/mol. Its IUPAC name is sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70434836
Molecular FormulaC11H8NNaO4S2
Molecular Weight305.31 g/mol
Exact Mass304.98
IUPAC Namesodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCc1csc(OC2=C(C(=O)[O-])N3C(=O)CC3S2)c1.[Na+]
InChIInChI=1S/C11H9NO4S2.Na/c1-5-2-8(17-4-5)16-11-9(10(14)15)12-6(13)3-7(12)18-11;/h2,4,7H,3H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyQRCXXDOTZHBZKA-UHFFFAOYSA-M
XLogP-2.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-2.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (5S)-7-oxo-3-(trifluoromethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70531470
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
potassium (5S)-7-oxo-3-pentyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530826
[(1R)-1-hydroxyethyl] (5R)-3-(2-methylsulfinylthiophen-3-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56610031
[(1R)-1-acetyloxyethyl] (5R)-3-(4-carbamoylphenoxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56623713
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
(4-nitrophenyl)methyl 3-(4-methylphenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131715231
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
CID 122583066
2,2-dimethylpropanoyloxymethyl (5R)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70601532
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70434836) is sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1csc(OC2=C(C(=O)[O-])N3C(=O)CC3S2)c1.[Na+].
What is the InChIKey of sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QRCXXDOTZHBZKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO4S2.Na/c1-5-2-8(17-4-5)16-11-9(10(14)15)12-6(13)3-7(12)18-11;/h2,4,7H,3H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 305.31 g/mol, XLogP of -2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-methylthiophen-2-yl)oxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70434836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).