sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride

C16H17N2NaO4S — CID 173433486

IUPACsodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3ccc(C(=O)O)cc3)C(=O)N2[C@H]1C#N.[H-].[Na+]
InChIInChI=1S/C16H16N2O4S.Na.H/c1-16(2)10(7-17)18-13(20)11(14(18)23-16)12(19)8-3-5-9(6-4-8)15(21)22;;/h3-6,10-12,14,19H,1-2H3,(H,21,22);;/q;+1;-1/t10-,11+,12?,14+;;/m0../s1
InChIKeyFEBSPWHBQXYEFN-IJTDCABGSA-N
MW356.38 g/mol
LogP-1.26
Rot. Bonds3

About sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride

sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride (PubChem CID 173433486) has the molecular formula C16H17N2NaO4S and a molecular weight of 356.38 g/mol. Its IUPAC name is sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride.

Molecular Properties

Compound Namesodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
PubChem CID173433486
Molecular FormulaC16H17N2NaO4S
Molecular Weight356.38 g/mol
Exact Mass356.08
IUPAC Namesodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3ccc(C(=O)O)cc3)C(=O)N2[C@H]1C#N.[H-].[Na+]
InChIInChI=1S/C16H16N2O4S.Na.H/c1-16(2)10(7-17)18-13(20)11(14(18)23-16)12(19)8-3-5-9(6-4-8)15(21)22;;/h3-6,10-12,14,19H,1-2H3,(H,21,22);;/q;+1;-1/t10-,11+,12?,14+;;/m0../s1
InChIKeyFEBSPWHBQXYEFN-IJTDCABGSA-N
XLogP-1.26
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride with MolForge

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Related Compounds

sodium;4-[[(2S,5R,6S)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride
CID 173433463
(2S,5R,6S)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70546315
(2S,5S,6S)-6-[[4-(dimethylamino)phenyl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 56607440
(2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70577663
(2S,5S,6S)-6-[hydroxy(1H-indol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70577130
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
potassium (2S,5R,6R)-6-[(1S)-2-(4-cyanophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347760
(5R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile;hydrochloride
CID 70604618
(2S,5R,6R)-6-[2-[4-(dimethylamino)phenyl]-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70347776
potassium (2S,5R,6R)-6-[(1S)-2-(4-aminophenyl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348022
(2S,5R,6R)-6-[(1S)-1-fluoroethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18611324
(2S,5S,6R)-6-bromo-6-[(R)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
CID 70579973

Frequently Asked Questions

What is the IUPAC name of sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride?
The IUPAC name of sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride (CID 173433486) is sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride.
What is the SMILES notation for sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride?
The canonical SMILES for sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride is CC1(C)S[C@@H]2[C@H](C(O)c3ccc(C(=O)O)cc3)C(=O)N2[C@H]1C#N.[H-].[Na+].
What is the InChIKey of sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride?
The InChIKey is FEBSPWHBQXYEFN-IJTDCABGSA-N. The full InChI is InChI=1S/C16H16N2O4S.Na.H/c1-16(2)10(7-17)18-13(20)11(14(18)23-16)12(19)8-3-5-9(6-4-8)15(21)22;;/h3-6,10-12,14,19H,1-2H3,(H,21,22);;/q;+1;-1/t10-,11+,12?,14+;;/m0../s1.
What are the key properties of sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride?
sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride has a molecular weight of 356.38 g/mol, XLogP of -1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[[(2S,5R,6R)-2-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-hydroxymethyl]benzoic acid;hydride is sourced from PubChem (CID 173433486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).