(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

C11H10N2O2S — CID 12519068

IUPAC(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1N[C@@H]2SC(COc3ccccc3)=N[C@H]12
InChIInChI=1S/C11H10N2O2S/c14-10-9-11(13-10)16-8(12-9)6-15-7-4-2-1-3-5-7/h1-5,9,11H,6H2,(H,13,14)/t9-,11-/m1/s1
InChIKeyAOJBXSXDOLCYGD-MWLCHTKSSA-N
MW234.28 g/mol
LogP1.04
Rot. Bonds3

About (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one

(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 12519068) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
PubChem CID12519068
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one
SMILESO=C1N[C@@H]2SC(COc3ccccc3)=N[C@H]12
InChIInChI=1S/C11H10N2O2S/c14-10-9-11(13-10)16-8(12-9)6-15-7-4-2-1-3-5-7/h1-5,9,11H,6H2,(H,13,14)/t9-,11-/m1/s1
InChIKeyAOJBXSXDOLCYGD-MWLCHTKSSA-N
XLogP1.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one (CID 12519068) is (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is O=C1N[C@@H]2SC(COc3ccccc3)=N[C@H]12.
What is the InChIKey of (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is AOJBXSXDOLCYGD-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H10N2O2S/c14-10-9-11(13-10)16-8(12-9)6-15-7-4-2-1-3-5-7/h1-5,9,11H,6H2,(H,13,14)/t9-,11-/m1/s1.
What are the key properties of (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one?
(1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 234.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 12519068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).