[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate

C27H27NO6S — CID 29320674

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2SC)cc1OCC
InChIInChI=1S/C27H27NO6S/c1-4-32-22-15-14-18(16-23(22)33-5-2)26(30)19-10-6-7-11-20(19)27(31)34-17-25(29)28-21-12-8-9-13-24(21)35-3/h6-16H,4-5,17H2,1-3H3,(H,28,29)
InChIKeyCFNZLSJIBBMGEO-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.23
Rot. Bonds11

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate (PubChem CID 29320674) has the molecular formula C27H27NO6S and a molecular weight of 493.58 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
PubChem CID29320674
Molecular FormulaC27H27NO6S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2SC)cc1OCC
InChIInChI=1S/C27H27NO6S/c1-4-32-22-15-14-18(16-23(22)33-5-2)26(30)19-10-6-7-11-20(19)27(31)34-17-25(29)28-21-12-8-9-13-24(21)35-3/h6-16H,4-5,17H2,1-3H3,(H,28,29)
InChIKeyCFNZLSJIBBMGEO-UHFFFAOYSA-N
XLogP5.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 16544390
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 8024516
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507923
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 30388748
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
ethyl 2-[[2-[2-(3,4-diethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71823049
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863056
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate (CID 29320674) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate is CCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccccc2SC)cc1OCC.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate?
The InChIKey is CFNZLSJIBBMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6S/c1-4-32-22-15-14-18(16-23(22)33-5-2)26(30)19-10-6-7-11-20(19)27(31)34-17-25(29)28-21-12-8-9-13-24(21)35-3/h6-16H,4-5,17H2,1-3H3,(H,28,29).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate has a molecular weight of 493.58 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate is sourced from PubChem (CID 29320674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).