2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol

C19H21NO3S — CID 141202466

IUPAC2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2oc3ccc(CCCN)cc3c2SC)c(O)c1
InChIInChI=1S/C19H21NO3S/c1-22-13-6-7-14(16(21)11-13)18-19(24-2)15-10-12(4-3-9-20)5-8-17(15)23-18/h5-8,10-11,21H,3-4,9,20H2,1-2H3
InChIKeyINVOBIHBBPSEMS-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.43
Rot. Bonds6

About 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol

2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol (PubChem CID 141202466) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol
PubChem CID141202466
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol
SMILESCOc1ccc(-c2oc3ccc(CCCN)cc3c2SC)c(O)c1
InChIInChI=1S/C19H21NO3S/c1-22-13-6-7-14(16(21)11-13)18-19(24-2)15-10-12(4-3-9-20)5-8-17(15)23-18/h5-8,10-11,21H,3-4,9,20H2,1-2H3
InChIKeyINVOBIHBBPSEMS-UHFFFAOYSA-N
XLogP4.43
TPSA68.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-4-[5-(2-methoxyethyl)-3-methylsulfanyl-1-benzofuran-2-yl]phenol
CID 24946152
N-[2-(2-hydroxy-4-methoxyphenyl)-3-methylsulfanyl-4-phenyl-1-benzofuran-5-yl]acetamide
CID 141202494
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
methyl 2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetate
CID 24946848
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
2-[5-(2-hydroxyethyl)-1-benzofuran-2-yl]-5-methoxyphenol
CID 141202465
2-[5-methoxy-2-[(4-methoxyphenyl)methyl]-1-benzofuran-3-yl]ethanamine
CID 11121585
3-dibenzofuran-2-ylpropan-1-amine chloride
CID 5351909
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958
N-benzyl-2-[2-(4-hydroxy-3-methoxyphenyl)-3-methylsulfanyl-1-benzofuran-5-yl]acetamide
CID 24947585
5-(4-aminobutyl)-2-methylsulfanylphenol
CID 117302194

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol?
The IUPAC name of 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol (CID 141202466) is 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol.
What is the SMILES notation for 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol?
The canonical SMILES for 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol is COc1ccc(-c2oc3ccc(CCCN)cc3c2SC)c(O)c1.
What is the InChIKey of 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol?
The InChIKey is INVOBIHBBPSEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-13-6-7-14(16(21)11-13)18-19(24-2)15-10-12(4-3-9-20)5-8-17(15)23-18/h5-8,10-11,21H,3-4,9,20H2,1-2H3.
What are the key properties of 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol?
2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol has a molecular weight of 343.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-aminopropyl)-3-methylsulfanyl-1-benzofuran-2-yl]-5-methoxyphenol is sourced from PubChem (CID 141202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).