N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide

C19H22Cl2N2O3S — CID 166636076

IUPACN-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2cccs2)cc1Cl
InChIInChI=1S/C19H22Cl2N2O3S/c1-19(2,3)22-18(25)17(15-6-5-9-27-15)23(16(24)11-20)12-7-8-14(26-4)13(21)10-12/h5-10,17H,11H2,1-4H3,(H,22,25)
InChIKeySGPZIQSSNAHLDC-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.64
Rot. Bonds6

About N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide

N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide (PubChem CID 166636076) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
PubChem CID166636076
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC NameN-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2cccs2)cc1Cl
InChIInChI=1S/C19H22Cl2N2O3S/c1-19(2,3)22-18(25)17(15-6-5-9-27-15)23(16(24)11-20)12-7-8-14(26-4)13(21)10-12/h5-10,17H,11H2,1-4H3,(H,22,25)
InChIKeySGPZIQSSNAHLDC-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.64
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

ML162
CID 3689413
N-(3-chloro-4-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965468
2-[(chloroacetyl)(4-methoxyphenyl)amino]-N-(2-phenylethyl)-2-thien-2-ylacetamide
CID 3689416
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 5062094
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-[(4-methylphenyl)sulfonylmethyl]-2-thiophen-2-ylacetamide
CID 49766532
N-benzyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide
CID 49766544
N-(3-chloro-4-methoxyphenyl)-N-[2-oxo-2-(2-phenylethylamino)-1-thiophen-2-ylethyl]prop-2-ynamide
CID 162672277
(2S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2443459
N-(3-chloro-4-methoxyphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2655774
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 9117954
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-(5-chlorothiophen-2-yl)-N-(2-phenylethyl)acetamide
CID 49766511
2-Bromo-N-(3-chloro-4-methoxyphenyl)-N-(2-oxo-2-(phenethylamino)-1-(thiophen-2-YL)ethyl)acetamide
CID 162649583

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide (CID 166636076) is N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)CCl)C(C(=O)NC(C)(C)C)c2cccs2)cc1Cl.
What is the InChIKey of N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The InChIKey is SGPZIQSSNAHLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c1-19(2,3)22-18(25)17(15-6-5-9-27-15)23(16(24)11-20)12-7-8-14(26-4)13(21)10-12/h5-10,17H,11H2,1-4H3,(H,22,25).
What are the key properties of N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide?
N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide has a molecular weight of 429.37 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 166636076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).