(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C8H10N2O3S — CID 54465411

IUPAC(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCC1C(=O)N2C(C(=O)O)=CS[C@@H]12
InChIInChI=1S/C8H10N2O3S/c9-2-1-4-6(11)10-5(8(12)13)3-14-7(4)10/h3-4,7H,1-2,9H2,(H,12,13)/t4?,7-/m0/s1
InChIKeyXEMDPMDUHQSPMO-DRGSQQHPSA-N
MW214.25 g/mol
LogP-0.21
Rot. Bonds3

About (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54465411) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID54465411
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESNCCC1C(=O)N2C(C(=O)O)=CS[C@@H]12
InChIInChI=1S/C8H10N2O3S/c9-2-1-4-6(11)10-5(8(12)13)3-14-7(4)10/h3-4,7H,1-2,9H2,(H,12,13)/t4?,7-/m0/s1
InChIKeyXEMDPMDUHQSPMO-DRGSQQHPSA-N
XLogP-0.21
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54465411) is (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is NCCC1C(=O)N2C(C(=O)O)=CS[C@@H]12.
What is the InChIKey of (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XEMDPMDUHQSPMO-DRGSQQHPSA-N. The full InChI is InChI=1S/C8H10N2O3S/c9-2-1-4-6(11)10-5(8(12)13)3-14-7(4)10/h3-4,7H,1-2,9H2,(H,12,13)/t4?,7-/m0/s1.
What are the key properties of (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 214.25 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-(2-aminoethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54465411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).