2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

C21H24BrO3PS — CID 24948608

IUPAC2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(Br)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H24BrO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyOETBBVVUMIFEFX-UHFFFAOYSA-N
MW467.37 g/mol
LogP7.52
Rot. Bonds8

About 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (PubChem CID 24948608) has the molecular formula C21H24BrO3PS and a molecular weight of 467.37 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
PubChem CID24948608
Molecular FormulaC21H24BrO3PS
Molecular Weight467.37 g/mol
Exact Mass466.04
IUPAC Name2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(Br)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H24BrO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyOETBBVVUMIFEFX-UHFFFAOYSA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene 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 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (CID 24948608) is 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cccc(Br)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The InChIKey is OETBBVVUMIFEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene has a molecular weight of 467.37 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24948608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).