2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene

C21H25O3PS — CID 70689585

IUPAC2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)c1sc2ccccc2c1C
InChIInChI=1S/C21H25O3PS/c1-4-23-25(22,24-5-2)19(15-17-11-7-6-8-12-17)21-16(3)18-13-9-10-14-20(18)26-21/h6-14,19H,4-5,15H2,1-3H3
InChIKeyVZXCBYCDPRUZAN-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.76
Rot. Bonds8

About 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene

2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene (PubChem CID 70689585) has the molecular formula C21H25O3PS and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene
PubChem CID70689585
Molecular FormulaC21H25O3PS
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)c1sc2ccccc2c1C
InChIInChI=1S/C21H25O3PS/c1-4-23-25(22,24-5-2)19(15-17-11-7-6-8-12-17)21-16(3)18-13-9-10-14-20(18)26-21/h6-14,19H,4-5,15H2,1-3H3
InChIKeyVZXCBYCDPRUZAN-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-diethoxyphosphoryl-2-phenylethyl)-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-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene?
The IUPAC name of 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene (CID 70689585) is 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene?
The canonical SMILES for 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccccc1)c1sc2ccccc2c1C.
What is the InChIKey of 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene?
The InChIKey is VZXCBYCDPRUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O3PS/c1-4-23-25(22,24-5-2)19(15-17-11-7-6-8-12-17)21-16(3)18-13-9-10-14-20(18)26-21/h6-14,19H,4-5,15H2,1-3H3.
What are the key properties of 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene?
2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene has a molecular weight of 388.47 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-diethoxyphosphoryl-2-phenylethyl)-3-methyl-1-benzothiophene is sourced from PubChem (CID 70689585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).