2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C9H12N2O3S2 — CID 154414607

IUPAC2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNCCSCOC(=O)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C9H12N2O3S2/c10-1-2-15-5-14-9(13)6-4-16-8-3-7(12)11(6)8/h4,8H,1-3,5,10H2/t8-/m1/s1
InChIKeySZKXIXPBUJKSLR-MRVPVSSYSA-N
MW260.34 g/mol
LogP0.33
Rot. Bonds5

About 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154414607) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID154414607
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNCCSCOC(=O)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C9H12N2O3S2/c10-1-2-15-5-14-9(13)6-4-16-8-3-7(12)11(6)8/h4,8H,1-3,5,10H2/t8-/m1/s1
InChIKeySZKXIXPBUJKSLR-MRVPVSSYSA-N
XLogP0.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl (5S)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54405156
(5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxamide
CID 67837826
oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 150039459
O-butyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 154478041
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23699905
(2,2-diphenylacetyl)oxymethyl (6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151408563
methyl (6R)-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142129622
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
[1-(hexylamino)pyridin-1-ium-4-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67743587
[5-[formyl-(5-hydroxy-4-oxo-1H-pyridin-2-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88625668
prop-2-enyl 6-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 140978861

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154414607) is 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is NCCSCOC(=O)C1=CS[C@@H]2CC(=O)N12.
What is the InChIKey of 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SZKXIXPBUJKSLR-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c10-1-2-15-5-14-9(13)6-4-16-8-3-7(12)11(6)8/h4,8H,1-3,5,10H2/t8-/m1/s1.
What are the key properties of 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154414607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).