2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol

C19H21NO3S — CID 68926651

IUPAC2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol
SMILESCOc1cccc(NCCCc2ccc3occ(SC)c3c2)c1O
InChIInChI=1S/C19H21NO3S/c1-22-17-7-3-6-15(19(17)21)20-10-4-5-13-8-9-16-14(11-13)18(24-2)12-23-16/h3,6-9,11-12,20-21H,4-5,10H2,1-2H3
InChIKeyUWYUTQSTSIATEM-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.91
Rot. Bonds7

About 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol

2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol (PubChem CID 68926651) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol.

Molecular Properties

Compound Name2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol
PubChem CID68926651
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol
SMILESCOc1cccc(NCCCc2ccc3occ(SC)c3c2)c1O
InChIInChI=1S/C19H21NO3S/c1-22-17-7-3-6-15(19(17)21)20-10-4-5-13-8-9-16-14(11-13)18(24-2)12-23-16/h3,6-9,11-12,20-21H,4-5,10H2,1-2H3
InChIKeyUWYUTQSTSIATEM-UHFFFAOYSA-N
XLogP4.91
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol?
The IUPAC name of 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol (CID 68926651) is 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol.
What is the SMILES notation for 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol?
The canonical SMILES for 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol is COc1cccc(NCCCc2ccc3occ(SC)c3c2)c1O.
What is the InChIKey of 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol?
The InChIKey is UWYUTQSTSIATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-17-7-3-6-15(19(17)21)20-10-4-5-13-8-9-16-14(11-13)18(24-2)12-23-16/h3,6-9,11-12,20-21H,4-5,10H2,1-2H3.
What are the key properties of 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol?
2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol has a molecular weight of 343.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[3-(3-methylsulfanyl-1-benzofuran-5-yl)propylamino]phenol is sourced from PubChem (CID 68926651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).