2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid

C14H9NO4S2 — CID 175150985

IUPAC2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2ccsc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C14H9NO4S2/c16-10(17)5-15-13(18)11(8-1-3-20-6-8)12(14(15)19)9-2-4-21-7-9/h1-4,6-7H,5H2,(H,16,17)
InChIKeyMBDGAOGKGZSTPY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.17
Rot. Bonds4

About 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid

2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid (PubChem CID 175150985) has the molecular formula C14H9NO4S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid
PubChem CID175150985
Molecular FormulaC14H9NO4S2
Molecular Weight319.36 g/mol
Exact Mass319.00
IUPAC Name2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)C(c2ccsc2)=C(c2ccsc2)C1=O
InChIInChI=1S/C14H9NO4S2/c16-10(17)5-15-13(18)11(8-1-3-20-6-8)12(14(15)19)9-2-4-21-7-9/h1-4,6-7H,5H2,(H,16,17)
InChIKeyMBDGAOGKGZSTPY-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
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 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid (CID 175150985) is 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid is O=C(O)CN1C(=O)C(c2ccsc2)=C(c2ccsc2)C1=O.
What is the InChIKey of 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid?
The InChIKey is MBDGAOGKGZSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4S2/c16-10(17)5-15-13(18)11(8-1-3-20-6-8)12(14(15)19)9-2-4-21-7-9/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid?
2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dioxo-3,4-di(thiophen-3-yl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 175150985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).