2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide

C21H27F5NO5PS — CID 168954859

IUPAC2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
SMILESCCOP(OCC)C(F)(F)c1sc2c(OCCCC(C)(C)O)cc(C(N)=O)cc2c1C(F)(F)F
InChIInChI=1S/C21H27F5NO5PS/c1-5-31-33(32-6-2)21(25,26)17-15(20(22,23)24)13-10-12(18(27)28)11-14(16(13)34-17)30-9-7-8-19(3,4)29/h10-11,29H,5-9H2,1-4H3,(H2,27,28)
InChIKeyAGLALKWPFNCHJW-UHFFFAOYSA-N
MW531.48 g/mol
LogP6.38
Rot. Bonds12

About 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide

2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide (PubChem CID 168954859) has the molecular formula C21H27F5NO5PS and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
PubChem CID168954859
Molecular FormulaC21H27F5NO5PS
Molecular Weight531.48 g/mol
Exact Mass531.13
IUPAC Name2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide
SMILESCCOP(OCC)C(F)(F)c1sc2c(OCCCC(C)(C)O)cc(C(N)=O)cc2c1C(F)(F)F
InChIInChI=1S/C21H27F5NO5PS/c1-5-31-33(32-6-2)21(25,26)17-15(20(22,23)24)13-10-12(18(27)28)11-14(16(13)34-17)30-9-7-8-19(3,4)29/h10-11,29H,5-9H2,1-4H3,(H2,27,28)
InChIKeyAGLALKWPFNCHJW-UHFFFAOYSA-N
XLogP6.38
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide?
The IUPAC name of 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide (CID 168954859) is 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide?
The canonical SMILES for 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide is CCOP(OCC)C(F)(F)c1sc2c(OCCCC(C)(C)O)cc(C(N)=O)cc2c1C(F)(F)F.
What is the InChIKey of 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide?
The InChIKey is AGLALKWPFNCHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5NO5PS/c1-5-31-33(32-6-2)21(25,26)17-15(20(22,23)24)13-10-12(18(27)28)11-14(16(13)34-17)30-9-7-8-19(3,4)29/h10-11,29H,5-9H2,1-4H3,(H2,27,28).
What are the key properties of 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide?
2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide has a molecular weight of 531.48 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphanyl(difluoro)methyl]-7-(4-hydroxy-4-methylpentoxy)-3-(trifluoromethyl)-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 168954859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).