(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-carboxylic acid

C15H19N3O4S — CID 15475363

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 15475363) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 15475363
• Molecular Formula: C15H19N3O4S
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.11
• IUPAC Name: (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-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3ccn[nH]3)[C@H](C)[C@H]12
• InChI: InChI=1S/C15H19N3O4S/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)/t7-,8-,10-,11-/m1/s1
• InChIKey: ZHKILHNXXDEGPZ-YJFSRANCSA-N
• XLogP: 0.84
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.40
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 15475363) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCc3ccn[nH]3)[C@H](C)[C@H]12.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is ZHKILHNXXDEGPZ-YJFSRANCSA-N. The full InChI is InChI=1S/C15H19N3O4S/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)/t7-,8-,10-,11-/m1/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 15475363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).