3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol

C16H15NO4S — CID 117181212

IUPAC3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
SMILESNCc1cccc2c1S(=O)(=O)C=C2COc1cccc(O)c1
InChIInChI=1S/C16H15NO4S/c17-8-11-3-1-6-15-12(10-22(19,20)16(11)15)9-21-14-5-2-4-13(18)7-14/h1-7,10,18H,8-9,17H2
InChIKeyNEQMKKJYYBGMHD-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.06
Rot. Bonds4

About 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol

3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol (PubChem CID 117181212) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol.

Molecular Properties

Compound Name3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
PubChem CID117181212
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
SMILESNCc1cccc2c1S(=O)(=O)C=C2COc1cccc(O)c1
InChIInChI=1S/C16H15NO4S/c17-8-11-3-1-6-15-12(10-22(19,20)16(11)15)9-21-14-5-2-4-13(18)7-14/h1-7,10,18H,8-9,17H2
InChIKeyNEQMKKJYYBGMHD-UHFFFAOYSA-N
XLogP2.06
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methoxy]phenol
CID 117182950
3-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170664
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177878
3-[[7-(aminomethyl)-1H-indol-3-yl]methoxy]phenol
CID 117181704
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
3-[(2-amino-3-pyridinyl)methoxy]phenol
CID 105469612
3-[[4-(aminomethyl)-1-benzofuran-2-yl]methoxy]phenol
CID 117172173
3-[(6-amino-2-pyridinyl)methoxy]phenol
CID 105469629
3-[(5-aminopyrazin-2-yl)methoxy]phenol
CID 117213249
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170658
3-[(2,3-difluorophenyl)methoxy]phenol
CID 43659030
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol?
The IUPAC name of 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol (CID 117181212) is 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol.
What is the SMILES notation for 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol?
The canonical SMILES for 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol is NCc1cccc2c1S(=O)(=O)C=C2COc1cccc(O)c1.
What is the InChIKey of 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol?
The InChIKey is NEQMKKJYYBGMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c17-8-11-3-1-6-15-12(10-22(19,20)16(11)15)9-21-14-5-2-4-13(18)7-14/h1-7,10,18H,8-9,17H2.
What are the key properties of 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol?
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol has a molecular weight of 317.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol is sourced from PubChem (CID 117181212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).