2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide

C7H10N2O3S — CID 90909993

IUPAC2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(O)cc(S)c1O
InChIInChI=1S/C7H10N2O3S/c1-8-5(10)3-9-6(11)2-4(13)7(9)12/h2,11-13H,3H2,1H3,(H,8,10)
InChIKeyCNYYXCQGQUGKBI-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.07
Rot. Bonds2

About 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide

2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide (PubChem CID 90909993) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide
PubChem CID90909993
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide
SMILESCNC(=O)Cn1c(O)cc(S)c1O
InChIInChI=1S/C7H10N2O3S/c1-8-5(10)3-9-6(11)2-4(13)7(9)12/h2,11-13H,3H2,1H3,(H,8,10)
InChIKeyCNYYXCQGQUGKBI-UHFFFAOYSA-N
XLogP-0.07
TPSA74.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
2-Amino-1-(2,5-dihydroxypyrrol-1-yl)ethanone
CID 53766548
2-(2,5-Dihydroxypyrrol-1-yl)acetamide
CID 53860573
2-(2,5-Dihydroxypyrrol-1-yl)-2-iodoacetamide
CID 57320492
2-(2,5-Dihydroxy-3-sulfanylpyrrol-1-yl)acetaldehyde
CID 90831357
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
4-(2,5-dihydroxypyrrol-1-yl)-N-methylbutanamide
CID 90861012
1-Ethyl-3-sulfanylpyrrole-2,5-diol
CID 90898856
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
CID 90940309
4-(2,5-Dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 90970917
4-(2,5-Dihydroxy-1-propylpyrrol-3-yl)sulfanyl-3-(methylamino)butan-2-one
CID 91084322

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide?
The IUPAC name of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide (CID 90909993) is 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide is CNC(=O)Cn1c(O)cc(S)c1O.
What is the InChIKey of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide?
The InChIKey is CNYYXCQGQUGKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-8-5(10)3-9-6(11)2-4(13)7(9)12/h2,11-13H,3H2,1H3,(H,8,10).
What are the key properties of 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide?
2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide has a molecular weight of 202.23 g/mol, XLogP of -0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide is sourced from PubChem (CID 90909993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).