2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

C24H29IN2O3S — CID 126271903

IUPAC2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H29IN2O3S/c1-5-29-20-13-18(24(31)27-8-6-7-9-27)12-19(25)23(20)30-14-21(28)26-22-16(3)10-15(2)11-17(22)4/h10-13H,5-9,14H2,1-4H3,(H,26,28)
InChIKeyOHESQXDCPAXKDA-UHFFFAOYSA-N
MW552.48 g/mol
LogP5.40
Rot. Bonds7

About 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide

2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 126271903) has the molecular formula C24H29IN2O3S and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID126271903
Molecular FormulaC24H29IN2O3S
Molecular Weight552.48 g/mol
Exact Mass552.09
IUPAC Name2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCC2)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H29IN2O3S/c1-5-29-20-13-18(24(31)27-8-6-7-9-27)12-19(25)23(20)30-14-21(28)26-22-16(3)10-15(2)11-17(22)4/h10-13H,5-9,14H2,1-4H3,(H,26,28)
InChIKeyOHESQXDCPAXKDA-UHFFFAOYSA-N
XLogP5.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126261406
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126269116
2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126271248
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126165444
2-(2-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 8010337
N-(3-chloro-2-methylphenyl)-2-[2-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126252032

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide (CID 126271903) is 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is CCOc1cc(C(=S)N2CCCC2)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is OHESQXDCPAXKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O3S/c1-5-29-20-13-18(24(31)27-8-6-7-9-27)12-19(25)23(20)30-14-21(28)26-22-16(3)10-15(2)11-17(22)4/h10-13H,5-9,14H2,1-4H3,(H,26,28).
What are the key properties of 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide?
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 552.48 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 126271903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).