2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

C11H12N2O5S — CID 79331133

IUPAC2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H12N2O5S/c14-10(15)6-13-4-1-2-9(13)11(16)12-8-3-5-19(17,18)7-8/h1-5,8H,6-7H2,(H,12,16)(H,14,15)
InChIKeyXFSABYHAOAWLTG-UHFFFAOYSA-N
MW284.29 g/mol
LogP-0.39
Rot. Bonds4

About 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79331133) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79331133
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H12N2O5S/c14-10(15)6-13-4-1-2-9(13)11(16)12-8-3-5-19(17,18)7-8/h1-5,8H,6-7H2,(H,12,16)(H,14,15)
InChIKeyXFSABYHAOAWLTG-UHFFFAOYSA-N
XLogP-0.39
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid (CID 79331133) is 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is XFSABYHAOAWLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10(15)6-13-4-1-2-9(13)11(16)12-8-3-5-19(17,18)7-8/h1-5,8H,6-7H2,(H,12,16)(H,14,15).
What are the key properties of 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 284.29 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79331133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).