1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide

C11H16N2O3S — CID 154669311

IUPAC1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide
SMILESCCCCS(=O)n1ccc(C(=O)NCC=O)c1
InChIInChI=1S/C11H16N2O3S/c1-2-3-8-17(16)13-6-4-10(9-13)11(15)12-5-7-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,12,15)
InChIKeyFHETYSICUSLLDB-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.73
Rot. Bonds7

About 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide

1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide (PubChem CID 154669311) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide
PubChem CID154669311
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide
SMILESCCCCS(=O)n1ccc(C(=O)NCC=O)c1
InChIInChI=1S/C11H16N2O3S/c1-2-3-8-17(16)13-6-4-10(9-13)11(15)12-5-7-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,12,15)
InChIKeyFHETYSICUSLLDB-UHFFFAOYSA-N
XLogP0.73
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(2-oxoethyl)pyrrole-3-carboxamide
CID 154668563
N-butyl-1-methylpyrrole-3-carboxamide
CID 110762618
4-amino-N-(2-oxoethyl)benzamide
CID 54395026
N-butyl-4-formylbenzamide
CID 118474745
CID 154667978
CID 154667978
N-butyl-1-methyl-2-oxopyridine-4-carboxamide
CID 35555679
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
4-formyl-N-octylbenzamide
CID 59691779
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-formyl-N-tricosylbenzamide
CID 166066746
4-bromo-N-pentylbenzamide
CID 4167913
3-(hydroxycarbamoyl)-5-(2-oxoethylcarbamoyl)benzoic acid
CID 89222558

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide?
The IUPAC name of 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide (CID 154669311) is 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide is CCCCS(=O)n1ccc(C(=O)NCC=O)c1.
What is the InChIKey of 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide?
The InChIKey is FHETYSICUSLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-2-3-8-17(16)13-6-4-10(9-13)11(15)12-5-7-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,12,15).
What are the key properties of 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide?
1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide has a molecular weight of 256.33 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfinyl-N-(2-oxoethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 154669311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).