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

C23H23NO6S2 — CID 174207640

IUPAC3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO6S2/c25-19(26)11-13-29-15-16-30-14-12-24-22(27)20(31-17-7-3-1-4-8-17)21(23(24)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,26)
InChIKeySUHPUGKQOVNKAH-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.66
Rot. Bonds13

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

3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid (PubChem CID 174207640) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
PubChem CID174207640
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H23NO6S2/c25-19(26)11-13-29-15-16-30-14-12-24-22(27)20(31-17-7-3-1-4-8-17)21(23(24)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,26)
InChIKeySUHPUGKQOVNKAH-UHFFFAOYSA-N
XLogP3.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid (CID 174207640) is 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The InChIKey is SUHPUGKQOVNKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S2/c25-19(26)11-13-29-15-16-30-14-12-24-22(27)20(31-17-7-3-1-4-8-17)21(23(24)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,26).
What are the key properties of 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid has a molecular weight of 473.57 g/mol, XLogP of 3.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 174207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).