sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate

C12H14N2O7S2 — CID 87689094

IUPACsulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate
SMILESO=C(CCSC1C=CC=CN1N1C(=O)CCC1=O)OS(=O)(=O)O
InChIInChI=1S/C12H14N2O7S2/c15-9-4-5-10(16)14(9)13-7-2-1-3-11(13)22-8-6-12(17)21-23(18,19)20/h1-3,7,11H,4-6,8H2,(H,18,19,20)
InChIKeyUQPSRDCUCKZRDW-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.23
Rot. Bonds6

About sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate

sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate (PubChem CID 87689094) has the molecular formula C12H14N2O7S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namesulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate
PubChem CID87689094
Molecular FormulaC12H14N2O7S2
Molecular Weight362.39 g/mol
Exact Mass362.02
IUPAC Namesulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate
SMILESO=C(CCSC1C=CC=CN1N1C(=O)CCC1=O)OS(=O)(=O)O
InChIInChI=1S/C12H14N2O7S2/c15-9-4-5-10(16)14(9)13-7-2-1-3-11(13)22-8-6-12(17)21-23(18,19)20/h1-3,7,11H,4-6,8H2,(H,18,19,20)
InChIKeyUQPSRDCUCKZRDW-UHFFFAOYSA-N
XLogP0.23
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl pentanoate
CID 159413263
7-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]disulfanyl]octanoic acid
CID 88596464
sulfo 2,5-dioxopyrrolidine-1-carboxylate
CID 140642437
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutane-1-sulfonic acid
CID 90296712
carbonic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrolidine-2,5-dione
CID 52987775
(2,5-dioxopyrrolidin-1-yl) 2-(cyclopenta-2,4-diene-1-carbonylamino)acetate
CID 102050473
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-3-yl]disulfanyl]propanoic acid
CID 88715775
4-[[1-(2,5-dioxopyrrolidin-1-yl)-5-nitro-2H-pyridin-2-yl]disulfanyl]-4-methylpentanoic acid
CID 87146001
methyl 3-(6-methyl-3-propan-2-ylcyclohex-2-en-1-yl)sulfanylpropanoate
CID 178071878
(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70525865

Frequently Asked Questions

What is the IUPAC name of sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate?
The IUPAC name of sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate (CID 87689094) is sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate?
The canonical SMILES for sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate is O=C(CCSC1C=CC=CN1N1C(=O)CCC1=O)OS(=O)(=O)O.
What is the InChIKey of sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate?
The InChIKey is UQPSRDCUCKZRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7S2/c15-9-4-5-10(16)14(9)13-7-2-1-3-11(13)22-8-6-12(17)21-23(18,19)20/h1-3,7,11H,4-6,8H2,(H,18,19,20).
What are the key properties of sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate?
sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate has a molecular weight of 362.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo 3-[[1-(2,5-dioxopyrrolidin-1-yl)-2H-pyridin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 87689094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).