[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

C22H28N2O4S — CID 7645362

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1C
InChIInChI=1S/C22H28N2O4S/c1-6-11-24-15(2)12-18(16(24)3)19(25)13-28-22(27)17-9-7-8-10-20(17)29-14-21(26)23(4)5/h7-10,12H,6,11,13-14H2,1-5H3
InChIKeyJJIVIEMJIJVDQA-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.73
Rot. Bonds9

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 7645362) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID7645362
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1C
InChIInChI=1S/C22H28N2O4S/c1-6-11-24-15(2)12-18(16(24)3)19(25)13-28-22(27)17-9-7-8-10-20(17)29-14-21(26)23(4)5/h7-10,12H,6,11,13-14H2,1-5H3
InChIKeyJJIVIEMJIJVDQA-UHFFFAOYSA-N
XLogP3.73
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066788
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857248
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 8012815
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909308
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502270
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645401
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2649919
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] quinoline-2-carboxylate
CID 2649802
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066831
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate (CID 7645362) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is CCCn1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is JJIVIEMJIJVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-6-11-24-15(2)12-18(16(24)3)19(25)13-28-22(27)17-9-7-8-10-20(17)29-14-21(26)23(4)5/h7-10,12H,6,11,13-14H2,1-5H3.
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 416.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 7645362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).