6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H11NO3S — CID 13041963

IUPAC6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1C(=O)N2C(C(=O)O)=C(S)CC12
InChIInChI=1S/C9H11NO3S/c1-2-4-5-3-6(14)7(9(12)13)10(5)8(4)11/h4-5,14H,2-3H2,1H3,(H,12,13)
InChIKeyZUYZNEUOGQAVTO-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.85
Rot. Bonds2

About 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 13041963) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID13041963
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCC1C(=O)N2C(C(=O)O)=C(S)CC12
InChIInChI=1S/C9H11NO3S/c1-2-4-5-3-6(14)7(9(12)13)10(5)8(4)11/h4-5,14H,2-3H2,1H3,(H,12,13)
InChIKeyZUYZNEUOGQAVTO-UHFFFAOYSA-N
XLogP0.85
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
6-ethyl-3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154476812
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
(5R,6R)-3-[(2S)-2,3-diamino-3-oxopropyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782545
(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782597
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70549656
sodium (6R)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70526893
sodium (5R,6S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70532030
6-amino-3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 45116197

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 13041963) is 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCC1C(=O)N2C(C(=O)O)=C(S)CC12.
What is the InChIKey of 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZUYZNEUOGQAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-4-5-3-6(14)7(9(12)13)10(5)8(4)11/h4-5,14H,2-3H2,1H3,(H,12,13).
What are the key properties of 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 13041963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).