2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide

C23H20BrClF2N2O3S — CID 162646278

IUPAC2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C23H20BrClF2N2O3S/c1-32-18-10-9-16(14-17(18)25)29(22(31)23(24,26)27)20(19-8-5-13-33-19)21(30)28-12-11-15-6-3-2-4-7-15/h2-10,13-14,20H,11-12H2,1H3,(H,28,30)
InChIKeyNGERKAWALMXUOL-UHFFFAOYSA-N
MW557.84 g/mol
LogP5.83
Rot. Bonds9

About 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide

2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide (PubChem CID 162646278) has the molecular formula C23H20BrClF2N2O3S and a molecular weight of 557.84 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide
PubChem CID162646278
Molecular FormulaC23H20BrClF2N2O3S
Molecular Weight557.84 g/mol
Exact Mass556.00
IUPAC Name2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C23H20BrClF2N2O3S/c1-32-18-10-9-16(14-17(18)25)29(22(31)23(24,26)27)20(19-8-5-13-33-19)21(30)28-12-11-15-6-3-2-4-7-15/h2-10,13-14,20H,11-12H2,1H3,(H,28,30)
InChIKeyNGERKAWALMXUOL-UHFFFAOYSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide (CID 162646278) is 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide is COc1ccc(N(C(=O)C(F)(F)Br)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl.
What is the InChIKey of 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is NGERKAWALMXUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClF2N2O3S/c1-32-18-10-9-16(14-17(18)25)29(22(31)23(24,26)27)20(19-8-5-13-33-19)21(30)28-12-11-15-6-3-2-4-7-15/h2-10,13-14,20H,11-12H2,1H3,(H,28,30).
What are the key properties of 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide?
2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 557.84 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-methoxyphenyl)-2,2-difluoro-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 162646278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).