diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H23N3O6S — CID 2128947

IUPACdiethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N3O6S/c1-5-28-19(25)16-12(3)17(20(26)29-6-2)22-15(16)11-31-21-24-23-18(30-21)13-7-9-14(27-4)10-8-13/h7-10,22H,5-6,11H2,1-4H3
InChIKeyGLCBQBYHJWGTII-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.03
Rot. Bonds9

About diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2128947) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2128947
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Namediethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H23N3O6S/c1-5-28-19(25)16-12(3)17(20(26)29-6-2)22-15(16)11-31-21-24-23-18(30-21)13-7-9-14(27-4)10-8-13/h7-10,22H,5-6,11H2,1-4H3
InChIKeyGLCBQBYHJWGTII-UHFFFAOYSA-N
XLogP4.03
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3298737
ethyl (4R)-6-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8006300
ethyl 4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 78790026
N,N-diethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3922572
propyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2281095
methyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31065720
2-O-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508525
4-O-ethyl 2-O-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2647416
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31065717
methyl 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 46665967
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5181073
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 2128947) is diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is GLCBQBYHJWGTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-5-28-19(25)16-12(3)17(20(26)29-6-2)22-15(16)11-31-21-24-23-18(30-21)13-7-9-14(27-4)10-8-13/h7-10,22H,5-6,11H2,1-4H3.
What are the key properties of diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 445.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2128947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).