5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one

C12H20N2O3S — CID 91306451

IUPAC5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
SMILESCCn1c(O)cc(SCCC(NC)C(C)=O)c1O
InChIInChI=1S/C12H20N2O3S/c1-4-14-11(16)7-10(12(14)17)18-6-5-9(13-3)8(2)15/h7,9,13,16-17H,4-6H2,1-3H3
InChIKeyJADZXTZBGQYPRZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.58
Rot. Bonds7

About 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one

5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one (PubChem CID 91306451) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
PubChem CID91306451
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
SMILESCCn1c(O)cc(SCCC(NC)C(C)=O)c1O
InChIInChI=1S/C12H20N2O3S/c1-4-14-11(16)7-10(12(14)17)18-6-5-9(13-3)8(2)15/h7,9,13,16-17H,4-6H2,1-3H3
InChIKeyJADZXTZBGQYPRZ-UHFFFAOYSA-N
XLogP1.58
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
(2S)-4-(2,5-dihydroxypyrrol-1-yl)-N-(3-oxo-1-sulfanylbutan-2-yl)-2-sulfanylbutanamide
CID 53841332
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
5-(2,5-Dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
CID 90728886
3-[2,5-dihydroxy-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrol-1-yl]-N-[4-(3,3-dimethylbutoxy)-4-methylpentyl]propanamide
CID 90741915
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(5-methylhexyl)hexanamide
CID 90780499
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
N-(5-acetamido-6-methylheptyl)-6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)hexanamide
CID 90794490
3-(1-Hexa-2,4-dien-3-yl-2,5-dihydroxypyrrol-3-yl)sulfanyl-2-(2-oxopyrrolidin-1-yl)propanamide
CID 90850084
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The IUPAC name of 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one (CID 91306451) is 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one.
What is the SMILES notation for 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The canonical SMILES for 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one is CCn1c(O)cc(SCCC(NC)C(C)=O)c1O.
What is the InChIKey of 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The InChIKey is JADZXTZBGQYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-14-11(16)7-10(12(14)17)18-6-5-9(13-3)8(2)15/h7,9,13,16-17H,4-6H2,1-3H3.
What are the key properties of 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one has a molecular weight of 272.37 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethyl-2,5-dihydroxypyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one is sourced from PubChem (CID 91306451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).