N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide

C16H21NO3S2 — CID 146520382

IUPACN-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
SMILESCC(C)C(=O)c1cc2cc(O[C@@H](C)CNS(C)=S)ccc2o1
InChIInChI=1S/C16H21NO3S2/c1-10(2)16(18)15-8-12-7-13(5-6-14(12)20-15)19-11(3)9-17-22(4)21/h5-8,10-11,17H,9H2,1-4H3/t11-,22?/m0/s1
InChIKeyJMWLIHYBNMFYRN-OEIUOCRHSA-N
MW339.48 g/mol
LogP3.25
Rot. Bonds7

About N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide

N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide (PubChem CID 146520382) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
PubChem CID146520382
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC NameN-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide
SMILESCC(C)C(=O)c1cc2cc(O[C@@H](C)CNS(C)=S)ccc2o1
InChIInChI=1S/C16H21NO3S2/c1-10(2)16(18)15-8-12-7-13(5-6-14(12)20-15)19-11(3)9-17-22(4)21/h5-8,10-11,17H,9H2,1-4H3/t11-,22?/m0/s1
InChIKeyJMWLIHYBNMFYRN-OEIUOCRHSA-N
XLogP3.25
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[6-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126654823
1-[5-[(2S)-1-(ethylamino)propan-2-yl]oxy-1-benzofuran-2-yl]ethanone
CID 142327542
2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
CID 167256709
2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
CID 135174657
N-[(2R)-2-[4-(hydroxycarbamothioyl)phenoxy]propyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 87640577
[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
CID 101192784
1-(5-fluoro-1-benzofuran-2-yl)-2-methyl-3-(methylamino)propan-1-one
CID 114736896
2-methyl-1-(6-methyl-1-benzofuran-2-yl)propan-1-one
CID 165451445
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
(2S)-1-(1-benzofuran-2-yl)-2-(ethylamino)propan-1-one
CID 171632707
2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126672009
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide?
The IUPAC name of N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide (CID 146520382) is N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide.
What is the SMILES notation for N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide?
The canonical SMILES for N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide is CC(C)C(=O)c1cc2cc(O[C@@H](C)CNS(C)=S)ccc2o1.
What is the InChIKey of N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide?
The InChIKey is JMWLIHYBNMFYRN-OEIUOCRHSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-10(2)16(18)15-8-12-7-13(5-6-14(12)20-15)19-11(3)9-17-22(4)21/h5-8,10-11,17H,9H2,1-4H3/t11-,22?/m0/s1.
What are the key properties of N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide?
N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide has a molecular weight of 339.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]propyl]methanesulfinothioamide is sourced from PubChem (CID 146520382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).