3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide

C9H14N2O3S — CID 90854204

IUPAC3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1c(O)cc(SC)c1O
InChIInChI=1S/C9H14N2O3S/c1-10-7(12)3-4-11-8(13)5-6(15-2)9(11)14/h5,13-14H,3-4H2,1-2H3,(H,10,12)
InChIKeyXGGBDFAQNMKBER-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.76
Rot. Bonds4

About 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide

3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide (PubChem CID 90854204) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
PubChem CID90854204
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1c(O)cc(SC)c1O
InChIInChI=1S/C9H14N2O3S/c1-10-7(12)3-4-11-8(13)5-6(15-2)9(11)14/h5,13-14H,3-4H2,1-2H3,(H,10,12)
InChIKeyXGGBDFAQNMKBER-UHFFFAOYSA-N
XLogP0.76
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
1-Methyl-3-methylsulfanylpyrrole-2,5-diol
CID 54456708
3-Methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol
CID 57146873
5-(2,5-Dihydroxy-3-propylsulfanylpyrrol-1-yl)pentan-2-one
CID 90728886
1-(Ethoxymethyl)-3-methylsulfanylpyrrole-2,5-diol
CID 90765707
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
1-Ethyl-3-methylsulfanylpyrrole-2,5-diol
CID 90790725
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
3-Methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol
CID 90801685
3-Ethylsulfanyl-1-[4-(2-methylbutan-2-ylamino)butyl]pyrrole-2,5-diol
CID 90855438

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide?
The IUPAC name of 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide (CID 90854204) is 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide?
The canonical SMILES for 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide is CNC(=O)CCn1c(O)cc(SC)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide?
The InChIKey is XGGBDFAQNMKBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-10-7(12)3-4-11-8(13)5-6(15-2)9(11)14/h5,13-14H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide?
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide has a molecular weight of 230.29 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 90854204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).