[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine

C16H15NO3S — CID 117172475

IUPAC[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
SMILESNCc1cccc2c1C=C(COc1ccccc1)S2(=O)=O
InChIInChI=1S/C16H15NO3S/c17-10-12-5-4-8-16-15(12)9-14(21(16,18)19)11-20-13-6-2-1-3-7-13/h1-9H,10-11,17H2
InChIKeyZGKNRIRHJGNVNF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.35
Rot. Bonds4

About [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine

[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine (PubChem CID 117172475) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
PubChem CID117172475
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
SMILESNCc1cccc2c1C=C(COc1ccccc1)S2(=O)=O
InChIInChI=1S/C16H15NO3S/c17-10-12-5-4-8-16-15(12)9-14(21(16,18)19)11-20-13-6-2-1-3-7-13/h1-9H,10-11,17H2
InChIKeyZGKNRIRHJGNVNF-UHFFFAOYSA-N
XLogP2.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
CID 117172472
2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117172610
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methoxy]phenol
CID 117182950
2-[(4-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117172586
[2-(phenoxymethyl)-3-pyridinyl]methanamine
CID 105467789
2-[2-(phenoxymethyl)phenyl]ethanamine
CID 113314861
2-methyl-5-(phenoxymethyl)-1,3-thiazole 1,1-dioxide
CID 117192438
[2-[4-(phenoxymethyl)phenyl]phenyl]methanamine
CID 43825120
[2-(phenoxymethyl)-1-benzofuran-4-yl]methanamine
CID 117172164
1-(phenoxymethyl)naphthalene
CID 588110
[2-[(4-ethoxyphenoxy)methyl]phenyl]methanamine
CID 16792548

Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine?
The IUPAC name of [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine (CID 117172475) is [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine?
The canonical SMILES for [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine is NCc1cccc2c1C=C(COc1ccccc1)S2(=O)=O.
What is the InChIKey of [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine?
The InChIKey is ZGKNRIRHJGNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c17-10-12-5-4-8-16-15(12)9-14(21(16,18)19)11-20-13-6-2-1-3-7-13/h1-9H,10-11,17H2.
What are the key properties of [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine?
[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine has a molecular weight of 301.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine is sourced from PubChem (CID 117172475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).