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

C23H23NO6S2 — CID 174207643

IUPAC2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C23H23NO6S2/c1-16(23(27)28)30-15-14-29-13-12-24-21(25)19(31-17-8-4-2-5-9-17)20(22(24)26)32-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,27,28)
InChIKeyNXNOYJZOZLGMJJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.66
Rot. Bonds12

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

2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid (PubChem CID 174207643) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
PubChem CID174207643
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid
SMILESCC(OCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O)C(=O)O
InChIInChI=1S/C23H23NO6S2/c1-16(23(27)28)30-15-14-29-13-12-24-21(25)19(31-17-8-4-2-5-9-17)20(22(24)26)32-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,27,28)
InChIKeyNXNOYJZOZLGMJJ-UHFFFAOYSA-N
XLogP3.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
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 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid (CID 174207643) is 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid is CC(OCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O)C(=O)O.
What is the InChIKey of 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
The InChIKey is NXNOYJZOZLGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S2/c1-16(23(27)28)30-15-14-29-13-12-24-21(25)19(31-17-8-4-2-5-9-17)20(22(24)26)32-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,27,28).
What are the key properties of 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid?
2-[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, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 174207643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).