(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one

C19H20N2O3S — CID 8605535

IUPAC(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@@H](C)Sc2cccc[n+]2[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C19H20N2O3S/c1-13-11-17(14(2)20(13)12-16-7-6-10-24-16)19(22)15(3)25-18-8-4-5-9-21(18)23/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyPLUXTCGCIMLTHH-OAHLLOKOSA-N
MW356.45 g/mol
LogP3.74
Rot. Bonds6

About (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one

(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one (PubChem CID 8605535) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
PubChem CID8605535
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@@H](C)Sc2cccc[n+]2[O-])c(C)n1Cc1ccco1
InChIInChI=1S/C19H20N2O3S/c1-13-11-17(14(2)20(13)12-16-7-6-10-24-16)19(22)15(3)25-18-8-4-5-9-21(18)23/h4-11,15H,12H2,1-3H3/t15-/m1/s1
InChIKeyPLUXTCGCIMLTHH-OAHLLOKOSA-N
XLogP3.74
TPSA62.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8663308
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 8010810
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 2524242
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 41155758
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 43020705
[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
N-(3-fluorophenyl)-2-[[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 8846276
[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812995
N-[1-(2-bromophenyl)ethyl]-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 134049269

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one (CID 8605535) is (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one is Cc1cc(C(=O)[C@@H](C)Sc2cccc[n+]2[O-])c(C)n1Cc1ccco1.
What is the InChIKey of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
The InChIKey is PLUXTCGCIMLTHH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-11-17(14(2)20(13)12-16-7-6-10-24-16)19(22)15(3)25-18-8-4-5-9-21(18)23/h4-11,15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one?
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one has a molecular weight of 356.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 8605535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).