3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine

C21H22N2O2S — CID 70221919

IUPAC3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine
SMILESCCSCc1oc2cccc(OCC#CNCc3cccnc3)c2c1C
InChIInChI=1S/C21H22N2O2S/c1-3-26-15-20-16(2)21-18(8-4-9-19(21)25-20)24-12-6-11-23-14-17-7-5-10-22-13-17/h4-5,7-10,13,23H,3,12,14-15H2,1-2H3
InChIKeyNRDNCMCTONJEPI-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.52
Rot. Bonds7

About 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine

3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine (PubChem CID 70221919) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine.

Molecular Properties

Compound Name3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine
PubChem CID70221919
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine
SMILESCCSCc1oc2cccc(OCC#CNCc3cccnc3)c2c1C
InChIInChI=1S/C21H22N2O2S/c1-3-26-15-20-16(2)21-18(8-4-9-19(21)25-20)24-12-6-11-23-14-17-7-5-10-22-13-17/h4-5,7-10,13,23H,3,12,14-15H2,1-2H3
InChIKeyNRDNCMCTONJEPI-UHFFFAOYSA-N
XLogP4.52
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
[4-(3-amino-4-pyridin-3-ylbutoxy)-3-methyl-1-benzofuran-2-yl]methanol
CID 70219903
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
3-(ethylsulfanylmethyl)pyridine
CID 3025109
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
CID 22615056

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine?
The IUPAC name of 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine (CID 70221919) is 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine.
What is the SMILES notation for 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine?
The canonical SMILES for 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine is CCSCc1oc2cccc(OCC#CNCc3cccnc3)c2c1C.
What is the InChIKey of 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine?
The InChIKey is NRDNCMCTONJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-3-26-15-20-16(2)21-18(8-4-9-19(21)25-20)24-12-6-11-23-14-17-7-5-10-22-13-17/h4-5,7-10,13,23H,3,12,14-15H2,1-2H3.
What are the key properties of 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine?
3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine has a molecular weight of 366.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylsulfanylmethyl)-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)prop-1-yn-1-amine is sourced from PubChem (CID 70221919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).