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

C17H23N3O4S — CID 55866645

IUPACethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(C(C)(C)C)o2)c1C
InChIInChI=1S/C17H23N3O4S/c1-7-23-14(22)13-9(2)12(10(3)18-13)11(21)8-25-16-20-19-15(24-16)17(4,5)6/h18H,7-8H2,1-6H3
InChIKeyAVEPKBXHYAQLQK-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.46
Rot. Bonds6

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

ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 55866645) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID55866645
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Nameethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(C(C)(C)C)o2)c1C
InChIInChI=1S/C17H23N3O4S/c1-7-23-14(22)13-9(2)12(10(3)18-13)11(21)8-25-16-20-19-15(24-16)17(4,5)6/h18H,7-8H2,1-6H3
InChIKeyAVEPKBXHYAQLQK-UHFFFAOYSA-N
XLogP3.46
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
CID 42153889
ethyl 5-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4213933
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N,N-diethylacetamide
CID 52639316
ethyl 3,5-dimethyl-4-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxylate
CID 2310838
ethyl 4-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600930
ethyl 2,4-dimethyl-5-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 17391582
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
ethyl 3,5-dimethyl-4-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-2-carboxylate
CID 16602146
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460
ethyl 3,5-dimethyl-4-[2-[methyl(2-methylpropanoyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42673003
ethyl 4-[2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16592353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 55866645) is ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(C(C)(C)C)o2)c1C.
What is the InChIKey of ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AVEPKBXHYAQLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-7-23-14(22)13-9(2)12(10(3)18-13)11(21)8-25-16-20-19-15(24-16)17(4,5)6/h18H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 365.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55866645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).