ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

C22H25N3O4S — CID 2999139

IUPACethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C
InChIInChI=1S/C22H25N3O4S/c1-5-28-21(27)19-14(3)20(23-15(19)4)17(26)12-30-22-25-24-18(29-22)11-13(2)16-9-7-6-8-10-16/h6-10,13,23H,5,11-12H2,1-4H3
InChIKeyQVZZYLFPFCGQLO-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.51
Rot. Bonds9

About ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2999139) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2999139
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C
InChIInChI=1S/C22H25N3O4S/c1-5-28-21(27)19-14(3)20(23-15(19)4)17(26)12-30-22-25-24-18(29-22)11-13(2)16-9-7-6-8-10-16/h6-10,13,23H,5,11-12H2,1-4H3
InChIKeyQVZZYLFPFCGQLO-UHFFFAOYSA-N
XLogP4.51
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[(phenylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 705154
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2107666
diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2128947
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4662768
methyl 2,4-dimethyl-5-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 16287783
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16367564
ethyl 5-[2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4017938
ethyl 5-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7277460
ethyl 4-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7277471
methyl 5-[(2R)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7277584
methyl 5-[(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7277586

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate (CID 2999139) is ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QVZZYLFPFCGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-5-28-21(27)19-14(3)20(23-15(19)4)17(26)12-30-22-25-24-18(29-22)11-13(2)16-9-7-6-8-10-16/h6-10,13,23H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2999139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).