1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

C9H11NO3S — CID 163916087

IUPAC1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCC1=C(C(=O)O)C2C(=O)CC2(N)SC1
InChIInChI=1S/C9H11NO3S/c1-4-3-14-9(10)2-5(11)7(9)6(4)8(12)13/h7H,2-3,10H2,1H3,(H,12,13)
InChIKeyQWJCGFVXGPBLQR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.38
Rot. Bonds1

About 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid

1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (PubChem CID 163916087) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
PubChem CID163916087
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid
SMILESCC1=C(C(=O)O)C2C(=O)CC2(N)SC1
InChIInChI=1S/C9H11NO3S/c1-4-3-14-9(10)2-5(11)7(9)6(4)8(12)13/h7H,2-3,10H2,1H3,(H,12,13)
InChIKeyQWJCGFVXGPBLQR-UHFFFAOYSA-N
XLogP0.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The IUPAC name of 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid (CID 163916087) is 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid.
What is the SMILES notation for 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The canonical SMILES for 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is CC1=C(C(=O)O)C2C(=O)CC2(N)SC1.
What is the InChIKey of 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
The InChIKey is QWJCGFVXGPBLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-4-3-14-9(10)2-5(11)7(9)6(4)8(12)13/h7H,2-3,10H2,1H3,(H,12,13).
What are the key properties of 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid?
1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methyl-7-oxo-2-thiabicyclo[4.2.0]oct-4-ene-5-carboxylic acid is sourced from PubChem (CID 163916087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).