[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C25H20N2O5S — CID 30310438

IUPAC[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H20N2O5S/c1-31-20-12-10-19(11-13-20)24(29)27-23(28)15-32-25(30)21-4-2-3-5-22(21)33-16-18-8-6-17(14-26)7-9-18/h2-13H,15-16H2,1H3,(H,27,28,29)
InChIKeyDEHIJQZFHBROPY-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.97
Rot. Bonds8

About [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 30310438) has the molecular formula C25H20N2O5S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID30310438
Molecular FormulaC25H20N2O5S
Molecular Weight460.51 g/mol
Exact Mass460.11
IUPAC Name[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCOc1ccc(C(=O)NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H20N2O5S/c1-31-20-12-10-19(11-13-20)24(29)27-23(28)15-32-25(30)21-4-2-3-5-22(21)33-16-18-8-6-17(14-26)7-9-18/h2-13H,15-16H2,1H3,(H,27,28,29)
InChIKeyDEHIJQZFHBROPY-UHFFFAOYSA-N
XLogP3.97
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789910
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42590255
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 30310438) is [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is COc1ccc(C(=O)NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is DEHIJQZFHBROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S/c1-31-20-12-10-19(11-13-20)24(29)27-23(28)15-32-25(30)21-4-2-3-5-22(21)33-16-18-8-6-17(14-26)7-9-18/h2-13H,15-16H2,1H3,(H,27,28,29).
What are the key properties of [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 460.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 30310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).