sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H16NNaO6S — CID 122174218

IUPACsodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.[Na+]
InChIInChI=1S/C13H17NO6S.Na/c1-3-20-9(16)5-21-8-4-7-10(6(2)15)12(17)14(7)11(8)13(18)19;/h6-7,10,15H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7-,10-;/m1./s1
InChIKeyYSMORGRYNCRTCL-XIMRDKKQSA-M
MW337.33 g/mol
LogP-4.14
Rot. Bonds6

About sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 122174218) has the molecular formula C13H16NNaO6S and a molecular weight of 337.33 g/mol. Its IUPAC name is sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID122174218
Molecular FormulaC13H16NNaO6S
Molecular Weight337.33 g/mol
Exact Mass337.06
IUPAC Namesodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOC(=O)CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.[Na+]
InChIInChI=1S/C13H17NO6S.Na/c1-3-20-9(16)5-21-8-4-7-10(6(2)15)12(17)14(7)11(8)13(18)19;/h6-7,10,15H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7-,10-;/m1./s1
InChIKeyYSMORGRYNCRTCL-XIMRDKKQSA-M
XLogP-4.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 5-4.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

Imipenem
CID 104838
Faropenem
CID 65894
(+)-Thienamycin
CID 441128
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 40466974
Imipenem zwitterion
CID 40473166
Epithienamycin
CID 124000
Imipenem monohydrate
CID 5282372
CID 9906050
CID 9906050
Faropenem sodium
CID 23663972
Lenapenem
CID 216262
Tacapenem
CID 73302
(4R,6S)-3-{(2R,3R)-2-[((S)-1-Carboxy-2-methyl-propylamino)-methyl]-tetrahydro-furan-3-ylsulfanyl}-6-((R)-1-hydroxy-ethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44386703

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 122174218) is sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOC(=O)CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.[Na+].
What is the InChIKey of sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is YSMORGRYNCRTCL-XIMRDKKQSA-M. The full InChI is InChI=1S/C13H17NO6S.Na/c1-3-20-9(16)5-21-8-4-7-10(6(2)15)12(17)14(7)11(8)13(18)19;/h6-7,10,15H,3-5H2,1-2H3,(H,18,19);/q;+1/p-1/t6-,7-,10-;/m1./s1.
What are the key properties of sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 337.33 g/mol, XLogP of -4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6S)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 122174218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).