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

C11H18N2O3S — CID 91313261

IUPAC5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
SMILESCNC(CCSc1cc(O)n(C)c1O)C(C)=O
InChIInChI=1S/C11H18N2O3S/c1-7(14)8(12-2)4-5-17-9-6-10(15)13(3)11(9)16/h6,8,12,15-16H,4-5H2,1-3H3
InChIKeyBKYRJEABTFNLMH-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.10
Rot. Bonds6

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

5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one (PubChem CID 91313261) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
PubChem CID91313261
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one
SMILESCNC(CCSc1cc(O)n(C)c1O)C(C)=O
InChIInChI=1S/C11H18N2O3S/c1-7(14)8(12-2)4-5-17-9-6-10(15)13(3)11(9)16/h6,8,12,15-16H,4-5H2,1-3H3
InChIKeyBKYRJEABTFNLMH-UHFFFAOYSA-N
XLogP1.10
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The IUPAC name of 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one (CID 91313261) is 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one.
What is the SMILES notation for 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The canonical SMILES for 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one is CNC(CCSc1cc(O)n(C)c1O)C(C)=O.
What is the InChIKey of 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
The InChIKey is BKYRJEABTFNLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-7(14)8(12-2)4-5-17-9-6-10(15)13(3)11(9)16/h6,8,12,15-16H,4-5H2,1-3H3.
What are the key properties of 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one?
5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one has a molecular weight of 258.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxy-1-methylpyrrol-3-yl)sulfanyl-3-(methylamino)pentan-2-one is sourced from PubChem (CID 91313261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).