2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide

C21H19ClF2NO3PS — CID 25229703

IUPAC2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
SMILESCCOP(C)(=O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClF2NO3PS/c1-3-28-29(2,27)20(16-12-30-19-7-5-14(22)11-15(16)19)21(26)25-9-8-13-4-6-17(23)18(24)10-13/h4-12,20H,3H2,1-2H3,(H,25,26)/b9-8+
InChIKeySGASWJSUSRWLDG-CMDGGOBGSA-N
MW469.88 g/mol
LogP6.61
Rot. Bonds7

About 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide

2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide (PubChem CID 25229703) has the molecular formula C21H19ClF2NO3PS and a molecular weight of 469.88 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
PubChem CID25229703
Molecular FormulaC21H19ClF2NO3PS
Molecular Weight469.88 g/mol
Exact Mass469.05
IUPAC Name2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
SMILESCCOP(C)(=O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
InChIInChI=1S/C21H19ClF2NO3PS/c1-3-28-29(2,27)20(16-12-30-19-7-5-14(22)11-15(16)19)21(26)25-9-8-13-4-6-17(23)18(24)10-13/h4-12,20H,3H2,1-2H3,(H,25,26)/b9-8+
InChIKeySGASWJSUSRWLDG-CMDGGOBGSA-N
XLogP6.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide?
The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide (CID 25229703) is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide.
What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide?
The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide is CCOP(C)(=O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide?
The InChIKey is SGASWJSUSRWLDG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19ClF2NO3PS/c1-3-28-29(2,27)20(16-12-30-19-7-5-14(22)11-15(16)19)21(26)25-9-8-13-4-6-17(23)18(24)10-13/h4-12,20H,3H2,1-2H3,(H,25,26)/b9-8+.
What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide?
2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide has a molecular weight of 469.88 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide is sourced from PubChem (CID 25229703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).