4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid

C10H11NO5S — CID 64911099

IUPAC4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C10H11NO5S/c12-9(6-1-2-17(15,16)5-6)7-3-8(10(13)14)11-4-7/h3-4,6,11H,1-2,5H2,(H,13,14)
InChIKeyPDKCPIIJIVHIPP-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.33
Rot. Bonds3

About 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid

4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 64911099) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
PubChem CID64911099
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(C(=O)C2CCS(=O)(=O)C2)c[nH]1
InChIInChI=1S/C10H11NO5S/c12-9(6-1-2-17(15,16)5-6)7-3-8(10(13)14)11-4-7/h3-4,6,11H,1-2,5H2,(H,13,14)
InChIKeyPDKCPIIJIVHIPP-UHFFFAOYSA-N
XLogP0.33
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 43162012
(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
4-(oxolane-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 43162006
(1,1-dioxothiolan-3-yl)-(2-methylquinolin-6-yl)methanone
CID 115336329
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
[(3S)-1-[(3R)-1,1-dioxothiolane-3-carbonyl]piperidin-3-yl]-(4-fluorophenyl)methanone
CID 100619159
4-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61057312
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
4-(2-cyclopropylpropanoyl)-1H-pyrrole-2-carboxylic acid
CID 83154757
(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 102826509
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 102882974

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid (CID 64911099) is 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(C(=O)C2CCS(=O)(=O)C2)c[nH]1.
What is the InChIKey of 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is PDKCPIIJIVHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c12-9(6-1-2-17(15,16)5-6)7-3-8(10(13)14)11-4-7/h3-4,6,11H,1-2,5H2,(H,13,14).
What are the key properties of 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid?
4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 64911099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).