3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H13N3O3S — CID 20545050

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cc(C)nc(SC2=C(C(=O)O)N3C(=O)CC3C2)n1
InChIInChI=1S/C13H13N3O3S/c1-6-3-7(2)15-13(14-6)20-9-4-8-5-10(17)16(8)11(9)12(18)19/h3,8H,4-5H2,1-2H3,(H,18,19)
InChIKeyNRPHEUBACIQOGQ-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.49
Rot. Bonds3

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 20545050) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID20545050
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1cc(C)nc(SC2=C(C(=O)O)N3C(=O)CC3C2)n1
InChIInChI=1S/C13H13N3O3S/c1-6-3-7(2)15-13(14-6)20-9-4-8-5-10(17)16(8)11(9)12(18)19/h3,8H,4-5H2,1-2H3,(H,18,19)
InChIKeyNRPHEUBACIQOGQ-UHFFFAOYSA-N
XLogP1.49
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 20545050) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cc(C)nc(SC2=C(C(=O)O)N3C(=O)CC3C2)n1.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NRPHEUBACIQOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-6-3-7(2)15-13(14-6)20-9-4-8-5-10(17)16(8)11(9)12(18)19/h3,8H,4-5H2,1-2H3,(H,18,19).
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 20545050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).