3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid

C21H19NO5S2 — CID 174208649

IUPAC3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C21H19NO5S2/c23-17(24)11-13-27-14-12-22-20(25)18(28-15-7-3-1-4-8-15)19(21(22)26)29-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24)
InChIKeyUZXQUSMHIJXVOM-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.64
Rot. Bonds10

About 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid

3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid (PubChem CID 174208649) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid
PubChem CID174208649
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Name3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C21H19NO5S2/c23-17(24)11-13-27-14-12-22-20(25)18(28-15-7-3-1-4-8-15)19(21(22)26)29-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24)
InChIKeyUZXQUSMHIJXVOM-UHFFFAOYSA-N
XLogP3.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid (CID 174208649) is 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid is O=C(O)CCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid?
The InChIKey is UZXQUSMHIJXVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c23-17(24)11-13-27-14-12-22-20(25)18(28-15-7-3-1-4-8-15)19(21(22)26)29-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,24).
What are the key properties of 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid?
3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 174208649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).