2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene

C22H27O4PS — CID 24948417

IUPAC2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(OC)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H27O4PS/c1-5-25-27(23,26-6-2)20(15-17-10-9-11-18(14-17)24-4)22-16(3)19-12-7-8-13-21(19)28-22/h7-14,20H,5-6,15H2,1-4H3
InChIKeyPGDONWXUSQVACW-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.77
Rot. Bonds9

About 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene

2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene (PubChem CID 24948417) has the molecular formula C22H27O4PS and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene
PubChem CID24948417
Molecular FormulaC22H27O4PS
Molecular Weight418.50 g/mol
Exact Mass418.14
IUPAC Name2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(OC)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H27O4PS/c1-5-25-27(23,26-6-2)20(15-17-10-9-11-18(14-17)24-4)22-16(3)19-12-7-8-13-21(19)28-22/h7-14,20H,5-6,15H2,1-4H3
InChIKeyPGDONWXUSQVACW-UHFFFAOYSA-N
XLogP6.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene (CID 24948417) is 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cccc(OC)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene?
The InChIKey is PGDONWXUSQVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O4PS/c1-5-25-27(23,26-6-2)20(15-17-10-9-11-18(14-17)24-4)22-16(3)19-12-7-8-13-21(19)28-22/h7-14,20H,5-6,15H2,1-4H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene has a molecular weight of 418.50 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-(3-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24948417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).