5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

C12H16BrNO2S — CID 83050133

IUPAC5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NC)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H16BrNO2S/c1-3-4-11-12(14-2)9-7-8(13)5-6-10(9)17(11,15)16/h5-7,11-12,14H,3-4H2,1-2H3
InChIKeyWBHDTWMNFPCMHP-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 83050133) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID83050133
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NC)c2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C12H16BrNO2S/c1-3-4-11-12(14-2)9-7-8(13)5-6-10(9)17(11,15)16/h5-7,11-12,14H,3-4H2,1-2H3
InChIKeyWBHDTWMNFPCMHP-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (CID 83050133) is 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is CCCC1C(NC)c2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is WBHDTWMNFPCMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-4-11-12(14-2)9-7-8(13)5-6-10(9)17(11,15)16/h5-7,11-12,14H,3-4H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 318.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 83050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).