[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C22H26Cl2N2O4S — CID 3983189

IUPAC[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCCC(CNC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4S/c1-5-6-15(17-8-7-16(23)9-18(17)24)10-25-19(28)11-30-22(29)20-12(2)13(3)31-21(20)26-14(4)27/h7-9,15H,5-6,10-11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyQXGRIYOLYFKINB-UHFFFAOYSA-N
MW485.43 g/mol
LogP5.49
Rot. Bonds9

About [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3983189) has the molecular formula C22H26Cl2N2O4S and a molecular weight of 485.43 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID3983189
Molecular FormulaC22H26Cl2N2O4S
Molecular Weight485.43 g/mol
Exact Mass484.10
IUPAC Name[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCCCC(CNC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O4S/c1-5-6-15(17-8-7-16(23)9-18(17)24)10-25-19(28)11-30-22(29)20-12(2)13(3)31-21(20)26-14(4)27/h7-9,15H,5-6,10-11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyQXGRIYOLYFKINB-UHFFFAOYSA-N
XLogP5.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46544595
[2-(2-chloroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2339854
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[2-(4-ethylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483579
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 15978073
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483544
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 46545396
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306286

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 3983189) is [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CCCC(CNC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QXGRIYOLYFKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4S/c1-5-6-15(17-8-7-16(23)9-18(17)24)10-25-19(28)11-30-22(29)20-12(2)13(3)31-21(20)26-14(4)27/h7-9,15H,5-6,10-11H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 485.43 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3983189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).