[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C20H20N2O3S — CID 2570877

IUPAC[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C20H20N2O3S/c1-3-22(4-2)19(23)14-25-20(24)16-10-6-8-12-18(16)26-17-11-7-5-9-15(17)13-21/h5-12H,3-4,14H2,1-2H3
InChIKeyQNTPTECRMLXQFU-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.73
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2570877) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2570877
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N
InChIInChI=1S/C20H20N2O3S/c1-3-22(4-2)19(23)14-25-20(24)16-10-6-8-12-18(16)26-17-11-7-5-9-15(17)13-21/h5-12H,3-4,14H2,1-2H3
InChIKeyQNTPTECRMLXQFU-UHFFFAOYSA-N
XLogP3.73
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570918
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4261136
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
[2-(2-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4858745
[2-(azepan-1-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2371877
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529552
[2-(3-methylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832689
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 55822092
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2570877) is [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is CCN(CC)C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is QNTPTECRMLXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-22(4-2)19(23)14-25-20(24)16-10-6-8-12-18(16)26-17-11-7-5-9-15(17)13-21/h5-12H,3-4,14H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 368.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2570877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).