(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

C9H11NO3S — CID 70366553

IUPAC(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCCC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h4,6,8H,2-3H2,1H3,(H,12,13)/t6?,8-/m1/s1
InChIKeyVHVRVMJBNHKRFT-QFSRMBNQSA-N
MW213.26 g/mol
LogP1.04
Rot. Bonds2

About (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid

(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70366553) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70366553
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESCCC1S[C@@H]2CC(=O)N2C=C1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h4,6,8H,2-3H2,1H3,(H,12,13)/t6?,8-/m1/s1
InChIKeyVHVRVMJBNHKRFT-QFSRMBNQSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70366553) is (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is CCC1S[C@@H]2CC(=O)N2C=C1C(=O)O.
What is the InChIKey of (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is VHVRVMJBNHKRFT-QFSRMBNQSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-6-5(9(12)13)4-10-7(11)3-8(10)14-6/h4,6,8H,2-3H2,1H3,(H,12,13)/t6?,8-/m1/s1.
What are the key properties of (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70366553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).