[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C20H20N2O3S — CID 7624344

IUPAC[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCCCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-11-22-19(23)13-25-20(24)17-5-3-4-6-18(17)26-14-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3,(H,22,23)
InChIKeyLNDMAZXVESZTQO-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.53
Rot. Bonds8

About [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 7624344) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID7624344
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCCCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3S/c1-2-11-22-19(23)13-25-20(24)17-5-3-4-6-18(17)26-14-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3,(H,22,23)
InChIKeyLNDMAZXVESZTQO-UHFFFAOYSA-N
XLogP3.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 42980709
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
(4-cyanophenyl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605629
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 78772625
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 7624344) is [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is CCCNC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is LNDMAZXVESZTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-11-22-19(23)13-25-20(24)17-5-3-4-6-18(17)26-14-16-9-7-15(12-21)8-10-16/h3-10H,2,11,13-14H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 7624344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).