2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide

C22H25ClN2O3S — CID 126251653

IUPAC2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-19-13-16(22(29)25-10-4-5-11-25)12-18(23)21(19)28-14-20(26)24-17-8-6-15(2)7-9-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,26)
InChIKeyUGXWRBZIIFFYCK-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.84
Rot. Bonds7

About 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126251653) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126251653
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-19-13-16(22(29)25-10-4-5-11-25)12-18(23)21(19)28-14-20(26)24-17-8-6-15(2)7-9-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,26)
InChIKeyUGXWRBZIIFFYCK-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126261406
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
CID 126266244
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
ethyl 4-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoate
CID 66539385
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide (CID 126251653) is 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C(=S)N2CCCC2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is UGXWRBZIIFFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-3-27-19-13-16(22(29)25-10-4-5-11-25)12-18(23)21(19)28-14-20(26)24-17-8-6-15(2)7-9-17/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,26).
What are the key properties of 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 432.97 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126251653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).