(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C8H9NO4S2 — CID 154417712

IUPAC(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SCCO)S[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO4S2/c10-1-2-14-8-6(7(12)13)9-4(11)3-5(9)15-8/h5,10H,1-3H2,(H,12,13)/t5-/m1/s1
InChIKeyFYSVZENCMBPZDN-RXMQYKEDSA-N
MW247.30 g/mol
LogP0.27
Rot. Bonds4

About (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154417712) has the molecular formula C8H9NO4S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID154417712
Molecular FormulaC8H9NO4S2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SCCO)S[C@@H]2CC(=O)N12
InChIInChI=1S/C8H9NO4S2/c10-1-2-14-8-6(7(12)13)9-4(11)3-5(9)15-8/h5,10H,1-3H2,(H,12,13)/t5-/m1/s1
InChIKeyFYSVZENCMBPZDN-RXMQYKEDSA-N
XLogP0.27
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(azetidin-3-ylmethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;ethanol
CID 170609192
(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14155716
(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70488167
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582
tert-butyl (5R)-3-ethylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70578667
(5R)-3-(carbamoyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67828995
(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154417712) is (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(SCCO)S[C@@H]2CC(=O)N12.
What is the InChIKey of (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FYSVZENCMBPZDN-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H9NO4S2/c10-1-2-14-8-6(7(12)13)9-4(11)3-5(9)15-8/h5,10H,1-3H2,(H,12,13)/t5-/m1/s1.
What are the key properties of (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154417712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).