7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C11H14N2O3S2 — CID 14155716

IUPAC7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SC2CCNCC2)SC2CC(=O)N12
InChIInChI=1S/C11H14N2O3S2/c14-7-5-8-13(7)9(10(15)16)11(18-8)17-6-1-3-12-4-2-6/h6,8,12H,1-5H2,(H,15,16)
InChIKeyVIJOGVTXZJEMSY-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.03
Rot. Bonds3

About 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14155716) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID14155716
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(SC2CCNCC2)SC2CC(=O)N12
InChIInChI=1S/C11H14N2O3S2/c14-7-5-8-13(7)9(10(15)16)11(18-8)17-6-1-3-12-4-2-6/h6,8,12H,1-5H2,(H,15,16)
InChIKeyVIJOGVTXZJEMSY-UHFFFAOYSA-N
XLogP1.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57045086
(5R)-3-(2-hydroxyethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154417712
(5R)-7-oxo-3-pyrimidin-2-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70488167
3-(azetidin-3-ylmethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;ethanol
CID 170609192
(5R)-3-cyclopropyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70530819
(5R,6R)-6-[(1S)-1-hydroxyethyl]-7-oxo-3-pyrrolidin-3-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67683943
(5R)-7-oxo-3-(2-oxopentylsulfanyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434554
3-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170609187
(5R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70434528
5-[(1S)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175967660
(5R)-6-(1-hydroxyethyl)-7-oxo-3-piperidin-4-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67787715
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582

Frequently Asked Questions

What is the IUPAC name of 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14155716) is 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(SC2CCNCC2)SC2CC(=O)N12.
What is the InChIKey of 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VIJOGVTXZJEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c14-7-5-8-13(7)9(10(15)16)11(18-8)17-6-1-3-12-4-2-6/h6,8,12H,1-5H2,(H,15,16).
What are the key properties of 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3-piperidin-4-ylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14155716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).