2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide

C23H22BrClN2O3S — CID 162649583

IUPAC2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C23H22BrClN2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)
InChIKeyOPIUAKNZYGCHQE-UHFFFAOYSA-N
MW521.86 g/mol
LogP5.24
Rot. Bonds9

About 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide

2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide (PubChem CID 162649583) has the molecular formula C23H22BrClN2O3S and a molecular weight of 521.86 g/mol. Its IUPAC name is 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
PubChem CID162649583
Molecular FormulaC23H22BrClN2O3S
Molecular Weight521.86 g/mol
Exact Mass520.02
IUPAC Name2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl
InChIInChI=1S/C23H22BrClN2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)
InChIKeyOPIUAKNZYGCHQE-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-N-(2-chloro-2-fluoroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 162676137
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]but-2-ynamide
CID 166630408
2-(3-chloro-N-formyl-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 170769345
N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]-N-phenylprop-2-ynamide
CID 174251114
N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-3-chloro-4-methoxyanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98109076
N-[2-(3-chloro-4-methoxy-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 98108983
N-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-2-(N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3210889
N-[1-(3-aminophenyl)-2-(benzylamino)-2-oxoethyl]-N-(3-chloro-4-methoxyphenyl)prop-2-ynamide
CID 166634980
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 132662735
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 55411817
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)propanamide
CID 125066082
N-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)ethyl]thiophene-2-carboxamide
CID 113070260

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide (CID 162649583) is 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)CBr)C(C(=O)NCCc2ccccc2)c2cccs2)cc1Cl.
What is the InChIKey of 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
The InChIKey is OPIUAKNZYGCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29).
What are the key properties of 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide?
2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide has a molecular weight of 521.86 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-bromoacetyl)-3-chloro-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 162649583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).