1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine

C15H13NO3S — CID 117179568

IUPAC1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
SMILESNc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1)=C2
InChIInChI=1S/C15H13NO3S/c16-12-7-6-11-8-14(20(17,18)15(11)9-12)10-19-13-4-2-1-3-5-13/h1-9H,10,16H2
InChIKeyGSPOLOHXAHCBDA-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.48
Rot. Bonds3

About 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine

1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine (PubChem CID 117179568) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound Name1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
PubChem CID117179568
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
SMILESNc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1)=C2
InChIInChI=1S/C15H13NO3S/c16-12-7-6-11-8-14(20(17,18)15(11)9-12)10-19-13-4-2-1-3-5-13/h1-9H,10,16H2
InChIKeyGSPOLOHXAHCBDA-UHFFFAOYSA-N
XLogP2.48
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117179578
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117179595
[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
CID 117172475
4-(phenoxymethyl)aniline
CID 12712561
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
2-methyl-5-(phenoxymethyl)-1,3-thiazole 1,1-dioxide
CID 117192438
4-phenylmethoxyaniline
CID 159966727
(6-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117122521
2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
CID 117186407
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine?
The IUPAC name of 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine (CID 117179568) is 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine.
What is the SMILES notation for 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine?
The canonical SMILES for 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine is Nc1ccc2c(c1)S(=O)(=O)C(COc1ccccc1)=C2.
What is the InChIKey of 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine?
The InChIKey is GSPOLOHXAHCBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c16-12-7-6-11-8-14(20(17,18)15(11)9-12)10-19-13-4-2-1-3-5-13/h1-9H,10,16H2.
What are the key properties of 1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine?
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine has a molecular weight of 287.34 g/mol, XLogP of 2.48, 3 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-6-amine is sourced from PubChem (CID 117179568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).