2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one

C15H19NO3S — CID 167256709

IUPAC2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
SMILESCC(C)C(=O)c1cc2cc(OCCCNS)ccc2o1
InChIInChI=1S/C15H19NO3S/c1-10(2)15(17)14-9-11-8-12(4-5-13(11)19-14)18-7-3-6-16-20/h4-5,8-10,16,20H,3,6-7H2,1-2H3
InChIKeyWHWMAVIETIGFLJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.47
Rot. Bonds7

About 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one

2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one (PubChem CID 167256709) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
PubChem CID167256709
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
SMILESCC(C)C(=O)c1cc2cc(OCCCNS)ccc2o1
InChIInChI=1S/C15H19NO3S/c1-10(2)15(17)14-9-11-8-12(4-5-13(11)19-14)18-7-3-6-16-20/h4-5,8-10,16,20H,3,6-7H2,1-2H3
InChIKeyWHWMAVIETIGFLJ-UHFFFAOYSA-N
XLogP3.47
TPSA51.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
CID 146520382
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
2-methyl-1-[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126654823
methyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 139694909
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
2-methyl-1-(6-methyl-1-benzofuran-2-yl)propan-1-one
CID 165451445
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
1-[5-[(2S)-1-(ethylamino)propan-2-yl]oxy-1-benzofuran-2-yl]ethanone
CID 142327542
[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
CID 101192784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one (CID 167256709) is 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one is CC(C)C(=O)c1cc2cc(OCCCNS)ccc2o1.
What is the InChIKey of 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one?
The InChIKey is WHWMAVIETIGFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)15(17)14-9-11-8-12(4-5-13(11)19-14)18-7-3-6-16-20/h4-5,8-10,16,20H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one?
2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one has a molecular weight of 293.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one is sourced from PubChem (CID 167256709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).