2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid

C12H13NO8S2 — CID 91488615

IUPAC2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
SMILESCC(=O)SC(C(=O)O)C(SC(C)=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H13NO8S2/c1-5(14)22-9(11(18)19)10(23-6(2)15)12(20)21-13-7(16)3-4-8(13)17/h3-4,9-10,16-17H,1-2H3,(H,18,19)
InChIKeyUDHXUZIVYUPMSP-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.24
Rot. Bonds6

About 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid

2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid (PubChem CID 91488615) has the molecular formula C12H13NO8S2 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
PubChem CID91488615
Molecular FormulaC12H13NO8S2
Molecular Weight363.37 g/mol
Exact Mass363.01
IUPAC Name2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid
SMILESCC(=O)SC(C(=O)O)C(SC(C)=O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C12H13NO8S2/c1-5(14)22-9(11(18)19)10(23-6(2)15)12(20)21-13-7(16)3-4-8(13)17/h3-4,9-10,16-17H,1-2H3,(H,18,19)
InChIKeyUDHXUZIVYUPMSP-UHFFFAOYSA-N
XLogP0.24
TPSA143.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid (CID 91488615) is 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid is CC(=O)SC(C(=O)O)C(SC(C)=O)C(=O)On1c(O)ccc1O.
What is the InChIKey of 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid?
The InChIKey is UDHXUZIVYUPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO8S2/c1-5(14)22-9(11(18)19)10(23-6(2)15)12(20)21-13-7(16)3-4-8(13)17/h3-4,9-10,16-17H,1-2H3,(H,18,19).
What are the key properties of 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid?
2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid has a molecular weight of 363.37 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(acetylsulfanyl)-4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 91488615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).