4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one

C10H16N2O3S — CID 90970917

IUPAC4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
SMILESCNC(CSc1cc(O)n(C)c1O)C(C)=O
InChIInChI=1S/C10H16N2O3S/c1-6(13)7(11-2)5-16-8-4-9(14)12(3)10(8)15/h4,7,11,14-15H,5H2,1-3H3
InChIKeyORIPZDAUOHATPQ-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.71
Rot. Bonds5

About 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one

4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one (PubChem CID 90970917) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
PubChem CID90970917
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
SMILESCNC(CSc1cc(O)n(C)c1O)C(C)=O
InChIInChI=1S/C10H16N2O3S/c1-6(13)7(11-2)5-16-8-4-9(14)12(3)10(8)15/h4,7,11,14-15H,5H2,1-3H3
InChIKeyORIPZDAUOHATPQ-UHFFFAOYSA-N
XLogP0.71
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.71
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
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)propanethioate
CID 53785056
(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
1-Ethyl-3-methylsulfanylpyrrole-2,5-diol
CID 90790725
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
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 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The IUPAC name of 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one (CID 90970917) is 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The canonical SMILES for 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one is CNC(CSc1cc(O)n(C)c1O)C(C)=O.
What is the InChIKey of 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
The InChIKey is ORIPZDAUOHATPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-6(13)7(11-2)5-16-8-4-9(14)12(3)10(8)15/h4,7,11,14-15H,5H2,1-3H3.
What are the key properties of 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one?
4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one has a molecular weight of 244.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 90970917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).