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

C22H16N2O6S2 — CID 155661409

IUPAC2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(N1C(=O)CCC1=O)N1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H16N2O6S2/c25-15-11-12-16(26)23(15)19(22(29)30)24-20(27)17(31-13-7-3-1-4-8-13)18(21(24)28)32-14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,29,30)
InChIKeyJBNRBYXTKPDCBZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.71
Rot. Bonds7

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

2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid (PubChem CID 155661409) has the molecular formula C22H16N2O6S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid
PubChem CID155661409
Molecular FormulaC22H16N2O6S2
Molecular Weight468.51 g/mol
Exact Mass468.04
IUPAC Name2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid
SMILESO=C(O)C(N1C(=O)CCC1=O)N1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C22H16N2O6S2/c25-15-11-12-16(26)23(15)19(22(29)30)24-20(27)17(31-13-7-3-1-4-8-13)18(21(24)28)32-14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,29,30)
InChIKeyJBNRBYXTKPDCBZ-UHFFFAOYSA-N
XLogP2.71
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid (CID 155661409) is 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid is O=C(O)C(N1C(=O)CCC1=O)N1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid?
The InChIKey is JBNRBYXTKPDCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O6S2/c25-15-11-12-16(26)23(15)19(22(29)30)24-20(27)17(31-13-7-3-1-4-8-13)18(21(24)28)32-14-9-5-2-6-10-14/h1-10,19H,11-12H2,(H,29,30).
What are the key properties of 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid?
2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid has a molecular weight of 468.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 155661409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).