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

C23H24N2O5S2 — CID 174211557

IUPAC3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide
SMILESNC(=O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5S2/c24-19(26)11-13-29-15-16-30-14-12-25-22(27)20(31-17-7-3-1-4-8-17)21(23(25)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,24,26)
InChIKeyBZBLBIICEOFUIO-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.06
Rot. Bonds13

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

3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide (PubChem CID 174211557) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide
PubChem CID174211557
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide
SMILESNC(=O)CCOCCOCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5S2/c24-19(26)11-13-29-15-16-30-14-12-25-22(27)20(31-17-7-3-1-4-8-17)21(23(25)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,24,26)
InChIKeyBZBLBIICEOFUIO-UHFFFAOYSA-N
XLogP3.06
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.06
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]propanamide?
The IUPAC name of 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide (CID 174211557) is 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide.
What is the SMILES notation for 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide?
The canonical SMILES for 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide is NC(=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]propanamide?
The InChIKey is BZBLBIICEOFUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c24-19(26)11-13-29-15-16-30-14-12-25-22(27)20(31-17-7-3-1-4-8-17)21(23(25)28)32-18-9-5-2-6-10-18/h1-10H,11-16H2,(H2,24,26).
What are the key properties of 3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide?
3-[2-[2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]ethoxy]ethoxy]propanamide has a molecular weight of 472.59 g/mol, XLogP of 3.06, 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]propanamide is sourced from PubChem (CID 174211557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).