[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C21H23NO6S — CID 7645401

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1
InChIInChI=1S/C21H23NO6S/c1-22(2)20(24)13-29-19-8-6-5-7-15(19)21(25)28-12-17(23)16-11-14(26-3)9-10-18(16)27-4/h5-11H,12-13H2,1-4H3
InChIKeyPLPSLDAAMMMAGM-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.92
Rot. Bonds9

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7645401) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7645401
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1
InChIInChI=1S/C21H23NO6S/c1-22(2)20(24)13-29-19-8-6-5-7-15(19)21(25)28-12-17(23)16-11-14(26-3)9-10-18(16)27-4/h5-11H,12-13H2,1-4H3
InChIKeyPLPSLDAAMMMAGM-UHFFFAOYSA-N
XLogP2.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066788
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645362
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18155883
2-(4-ethoxyphenoxy)ethyl 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066734
[2-(tert-butylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066685
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066702
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7645401) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is COc1ccc(OC)c(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is PLPSLDAAMMMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-22(2)20(24)13-29-19-8-6-5-7-15(19)21(25)28-12-17(23)16-11-14(26-3)9-10-18(16)27-4/h5-11H,12-13H2,1-4H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 417.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7645401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).