4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid

C12H16N2O5S2 — CID 167933649

IUPAC4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESNS(=O)(=O)CC1CCN(C(=O)Cc2csc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O5S2/c13-21(18,19)7-8-1-2-14(5-8)11(15)4-9-3-10(12(16)17)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,16,17)(H2,13,18,19)
InChIKeyDIWHNSSPDPOWPQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.13
Rot. Bonds5

About 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid

4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 167933649) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
PubChem CID167933649
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid
SMILESNS(=O)(=O)CC1CCN(C(=O)Cc2csc(C(=O)O)c2)C1
InChIInChI=1S/C12H16N2O5S2/c13-21(18,19)7-8-1-2-14(5-8)11(15)4-9-3-10(12(16)17)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,16,17)(H2,13,18,19)
InChIKeyDIWHNSSPDPOWPQ-UHFFFAOYSA-N
XLogP0.13
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[2-(5-acetylthiophen-3-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125174451
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CID 72896877
[(3S)-1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 96515234
[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 124847487
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125161180
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
4-[2-[3-(hydroxymethyl)-8-oxa-1-azaspiro[4.5]decan-1-yl]-2-oxoethyl]thiophene-2-carboxylic acid
CID 166290099
[1-[3-[4-(dimethylamino)phenyl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118795576
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073
[(3R)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173093
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 125163683

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid (CID 167933649) is 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid is NS(=O)(=O)CC1CCN(C(=O)Cc2csc(C(=O)O)c2)C1.
What is the InChIKey of 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is DIWHNSSPDPOWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c13-21(18,19)7-8-1-2-14(5-8)11(15)4-9-3-10(12(16)17)20-6-9/h3,6,8H,1-2,4-5,7H2,(H,16,17)(H2,13,18,19).
What are the key properties of 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid?
4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[3-(sulfamoylmethyl)pyrrolidin-1-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).