[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C25H25NO4S — CID 18225273

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cccc(NC(=O)C(OC(=O)CSc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C25H25NO4S/c1-17-12-13-18(2)22(14-17)31-16-23(27)30-24(19-8-5-4-6-9-19)25(28)26-20-10-7-11-21(15-20)29-3/h4-15,24H,16H2,1-3H3,(H,26,28)
InChIKeyVFPICINRHCEJSF-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.33
Rot. Bonds8

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 18225273) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID18225273
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCOc1cccc(NC(=O)C(OC(=O)CSc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C25H25NO4S/c1-17-12-13-18(2)22(14-17)31-16-23(27)30-24(19-8-5-4-6-9-19)25(28)26-20-10-7-11-21(15-20)29-3/h4-15,24H,16H2,1-3H3,(H,26,28)
InChIKeyVFPICINRHCEJSF-UHFFFAOYSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536891
(2-amino-2-oxo-1-phenylethyl) 2-(2,5-dimethylphenyl)sulfanylacetate
CID 16595248
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014676
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7981048

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 18225273) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is COc1cccc(NC(=O)C(OC(=O)CSc2cc(C)ccc2C)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is VFPICINRHCEJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-17-12-13-18(2)22(14-17)31-16-23(27)30-24(19-8-5-4-6-9-19)25(28)26-20-10-7-11-21(15-20)29-3/h4-15,24H,16H2,1-3H3,(H,26,28).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 435.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 18225273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).