N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

C22H25ClN2O3S — CID 126252032

IUPACN-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-20-13-16(22(29)25-11-4-5-12-25)9-10-19(20)28-14-21(26)24-18-8-6-7-17(23)15(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,24,26)
InChIKeyZWXHPYDEFZLSLR-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.84
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126252032) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126252032
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H25ClN2O3S/c1-3-27-20-13-16(22(29)25-11-4-5-12-25)9-10-19(20)28-14-21(26)24-18-8-6-7-17(23)15(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,24,26)
InChIKeyZWXHPYDEFZLSLR-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

N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126279779
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
2-(2-ethoxyphenoxy)-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 55715273
N-(3-chloro-2-methylphenyl)-2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 92647698
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
3-chloro-N-(3-chloro-2-methylphenyl)-4-ethoxybenzamide
CID 886779
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (CID 126252032) is N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is CCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is ZWXHPYDEFZLSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-3-27-20-13-16(22(29)25-11-4-5-12-25)9-10-19(20)28-14-21(26)24-18-8-6-7-17(23)15(18)2/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]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 N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126252032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).