2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol

C15H13NO4S — CID 117179578

IUPAC2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
SMILESNc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1O)=C2
InChIInChI=1S/C15H13NO4S/c16-11-6-5-10-7-12(21(18,19)15(10)8-11)9-20-14-4-2-1-3-13(14)17/h1-8,17H,9,16H2
InChIKeyUUVDXQJORAIAKL-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.18
Rot. Bonds3

About 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol

2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol (PubChem CID 117179578) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol.

Molecular Properties

Compound Name2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
PubChem CID117179578
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
SMILESNc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1O)=C2
InChIInChI=1S/C15H13NO4S/c16-11-6-5-10-7-12(21(18,19)15(10)8-11)9-20-14-4-2-1-3-13(14)17/h1-8,17H,9,16H2
InChIKeyUUVDXQJORAIAKL-UHFFFAOYSA-N
XLogP2.18
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568
2-[(4-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117172586
2-(methoxymethyl)-1,1-dioxo-1-benzothiophen-6-ol
CID 117179617
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
CID 117194302
2-[(2-methyl-1,1-dioxo-1,3-thiazol-5-yl)methoxy]phenol
CID 117192456
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
4-fluoro-2-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117172579
(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117122521
2-[(5-amino-1H-indol-3-yl)methoxy]phenol
CID 117175069
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
CID 117176195
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol?
The IUPAC name of 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol (CID 117179578) is 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol.
What is the SMILES notation for 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol?
The canonical SMILES for 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol is Nc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1O)=C2.
What is the InChIKey of 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol?
The InChIKey is UUVDXQJORAIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-11-6-5-10-7-12(21(18,19)15(10)8-11)9-20-14-4-2-1-3-13(14)17/h1-8,17H,9,16H2.
What are the key properties of 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol?
2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol has a molecular weight of 303.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol is sourced from PubChem (CID 117179578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).