diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate

C24H27NO6S — CID 55395617

IUPACdiethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2SCC2CCCO2)cc(C(=O)OCC)c1
InChIInChI=1S/C24H27NO6S/c1-3-29-23(27)16-12-17(24(28)30-4-2)14-18(13-16)25-22(26)20-9-5-6-10-21(20)32-15-19-8-7-11-31-19/h5-6,9-10,12-14,19H,3-4,7-8,11,15H2,1-2H3,(H,25,26)
InChIKeyBWDQPHDVHJBVQU-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.56
Rot. Bonds9

About diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55395617) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
PubChem CID55395617
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Namediethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccccc2SCC2CCCO2)cc(C(=O)OCC)c1
InChIInChI=1S/C24H27NO6S/c1-3-29-23(27)16-12-17(24(28)30-4-2)14-18(13-16)25-22(26)20-9-5-6-10-21(20)32-15-19-8-7-11-31-19/h5-6,9-10,12-14,19H,3-4,7-8,11,15H2,1-2H3,(H,25,26)
InChIKeyBWDQPHDVHJBVQU-UHFFFAOYSA-N
XLogP4.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042411
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
N-[4-(methylcarbamoylamino)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55524091
2-(oxolan-2-ylmethylsulfanyl)-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 24676894
N-(1-methyl-6-oxo-3-pyridinyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 97009801
N-[4-(butan-2-ylcarbamoyl)phenyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 86830268
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 30594091
N-(5-fluoro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9045083
N-(4-methoxy-3-sulfamoylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55395683
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 71895364
N-(6-methyl-2-pyridinyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 42888884
N-(4-cyclopentylsulfanylphenyl)-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55599322

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate (CID 55395617) is diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)c2ccccc2SCC2CCCO2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is BWDQPHDVHJBVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-3-29-23(27)16-12-17(24(28)30-4-2)14-18(13-16)25-22(26)20-9-5-6-10-21(20)32-15-19-8-7-11-31-19/h5-6,9-10,12-14,19H,3-4,7-8,11,15H2,1-2H3,(H,25,26).
What are the key properties of diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate?
diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(oxolan-2-ylmethylsulfanyl)benzoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55395617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).