sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H18N3NaO4S — CID 23718422

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23718422) has the molecular formula C15H18N3NaO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23718422
• Molecular Formula: C15H18N3NaO4S
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.09
• IUPAC Name: sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCc3ccn[nH]3)[C@H](C)[C@H]12.[Na+]
• InChI: InChI=1S/C15H19N3O4S.Na/c1-7-11-10(8(2)19)14(20)18(11)12(15(21)22)13(7)23-6-4-9-3-5-16-17-9;/h3,5,7-8,10-11,19H,4,6H2,1-2H3,(H,16,17)(H,21,22);/q;+1/p-1/t7-,8-,10-,11-;/m1./s1
• InChIKey: HNNNSQNFBWEYIP-PIFQMSPBSA-M
• XLogP: -3.49
• TPSA: 109.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23718422) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCc3ccn[nH]3)[C@H](C)[C@H]12.[Na+].

What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HNNNSQNFBWEYIP-PIFQMSPBSA-M. The full InChI is InChI=1S/C15H19N3O4S.Na/c1-7-11-10(8(2)19)14(20)18(11)12(15(21)22)13(7)23-6-4-9-3-5-16-17-9;/h3,5,7-8,10-11,19H,4,6H2,1-2H3,(H,16,17)(H,21,22);/q;+1/p-1/t7-,8-,10-,11-;/m1./s1.

What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of -3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).