2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol

C16H15NO2S — CID 43687645

IUPAC2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C16H15NO2S/c1-19-14-3-4-15(18)12(9-14)10-17-13-2-5-16-11(8-13)6-7-20-16/h2-9,17-18H,10H2,1H3
InChIKeyAZNIQGUCNCHWMZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.23
Rot. Bonds4

About 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol

2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol (PubChem CID 43687645) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
PubChem CID43687645
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C16H15NO2S/c1-19-14-3-4-15(18)12(9-14)10-17-13-2-5-16-11(8-13)6-7-20-16/h2-9,17-18H,10H2,1H3
InChIKeyAZNIQGUCNCHWMZ-UHFFFAOYSA-N
XLogP4.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763
N-[(2-methoxyphenyl)methyl]-1-benzothiophen-5-amine
CID 43687708
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
N-[2-(4-methoxyphenoxy)ethyl]-1-benzothiophen-5-amine
CID 60728035
N-[(2-methoxy-5-methylphenyl)methyl]-1-benzothiophen-5-amine
CID 43687874
N-[(2,4,5-trimethylphenyl)methyl]-1-benzothiophen-5-amine
CID 43781960
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999
4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
[4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]urea
CID 43744824
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
CID 43687800

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol?
The IUPAC name of 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol (CID 43687645) is 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol is COc1ccc(O)c(CNc2ccc3sccc3c2)c1.
What is the InChIKey of 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol?
The InChIKey is AZNIQGUCNCHWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-19-14-3-4-15(18)12(9-14)10-17-13-2-5-16-11(8-13)6-7-20-16/h2-9,17-18H,10H2,1H3.
What are the key properties of 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol?
2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol has a molecular weight of 285.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol is sourced from PubChem (CID 43687645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).