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

C19H15NO4S2 — CID 164544713

IUPAC3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C19H15NO4S2/c21-15(22)11-12-20-18(23)16(25-13-7-3-1-4-8-13)17(19(20)24)26-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyBGAVPRABKWFMMA-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.63
Rot. Bonds7

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

3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid (PubChem CID 164544713) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid
PubChem CID164544713
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C19H15NO4S2/c21-15(22)11-12-20-18(23)16(25-13-7-3-1-4-8-13)17(19(20)24)26-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)
InChIKeyBGAVPRABKWFMMA-UHFFFAOYSA-N
XLogP3.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid (CID 164544713) is 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid?
The InChIKey is BGAVPRABKWFMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-15(22)11-12-20-18(23)16(25-13-7-3-1-4-8-13)17(19(20)24)26-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22).
What are the key properties of 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid?
3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid has a molecular weight of 385.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 164544713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).