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

C13H12N2O3S2 — CID 70460860

IUPAC(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1CSc1cccnc1
InChIInChI=1S/C13H12N2O3S2/c16-11-4-12-15(11)6-9(13(17)18)10(20-12)7-19-8-2-1-3-14-5-8/h1-3,5-6,10,12H,4,7H2,(H,17,18)/t10?,12-/m1/s1
InChIKeyQMQVFLFDISISCP-TVKKRMFBSA-N
MW308.38 g/mol
LogP1.82
Rot. Bonds4

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

(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (PubChem CID 70460860) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
PubChem CID70460860
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
SMILESO=C(O)C1=CN2C(=O)C[C@H]2SC1CSc1cccnc1
InChIInChI=1S/C13H12N2O3S2/c16-11-4-12-15(11)6-9(13(17)18)10(20-12)7-19-8-2-1-3-14-5-8/h1-3,5-6,10,12H,4,7H2,(H,17,18)/t10?,12-/m1/s1
InChIKeyQMQVFLFDISISCP-TVKKRMFBSA-N
XLogP1.82
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-4-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 151203717
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
(6S)-7-amino-8-oxo-3-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54374994
4-pyridin-3-ylsulfanylbenzoic acid
CID 67179275
acetic acid;3-(2-methylpropylsulfanyl)pyridine
CID 174761350
S-(2-oxoazetidin-1-yl) pyridine-3-carbothioate
CID 158660231
(2S,3S)-5-oxo-1-propyl-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 167464072
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(pyridin-3-ylsulfanylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10503030
6-(1-hydroxyethyl)-7-oxo-3-pyridin-3-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56626731
2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
CID 96597128
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The IUPAC name of (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid (CID 70460860) is (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is O=C(O)C1=CN2C(=O)C[C@H]2SC1CSc1cccnc1.
What is the InChIKey of (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
The InChIKey is QMQVFLFDISISCP-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-11-4-12-15(11)6-9(13(17)18)10(20-12)7-19-8-2-1-3-14-5-8/h1-3,5-6,10,12H,4,7H2,(H,17,18)/t10?,12-/m1/s1.
What are the key properties of (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid?
(6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-4-(pyridin-3-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid is sourced from PubChem (CID 70460860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).