ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate

C30H28Cl4N4O6S2 — CID 158707027

IUPACethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1.CCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/2C15H14Cl2N2O3S/c2*1-2-21-14(20)8-5-10(6-8)23-15-19-18-13(22-15)11-4-3-9(16)7-12(11)17/h2*3-4,7-8,10H,2,5-6H2,1H3
InChIKeyIIFVSOPUBGHOPN-UHFFFAOYSA-N
MW746.52 g/mol
LogP8.95
Rot. Bonds10

About ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate

ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate (PubChem CID 158707027) has the molecular formula C30H28Cl4N4O6S2 and a molecular weight of 746.52 g/mol. Its IUPAC name is ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
PubChem CID158707027
Molecular FormulaC30H28Cl4N4O6S2
Molecular Weight746.52 g/mol
Exact Mass744.02
IUPAC Nameethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1.CCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1
InChIInChI=1S/2C15H14Cl2N2O3S/c2*1-2-21-14(20)8-5-10(6-8)23-15-19-18-13(22-15)11-4-3-9(16)7-12(11)17/h2*3-4,7-8,10H,2,5-6H2,1H3
InChIKeyIIFVSOPUBGHOPN-UHFFFAOYSA-N
XLogP8.95
TPSA130.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.52
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

2-cyclobutylsulfanyl-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 153350066
3-[[5-[5-(2-chloro-4-cyclopropylphenyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylic acid
CID 155323788
ethyl 4-[[2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3969632
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 6456829
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 45134896
(2S)-2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9484267
ethyl 3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclobutane-1-carboxylate
CID 118554858
benzyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 1102828
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
3-(4-chlorophenyl)sulfanyl-N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43977052
4-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 3,4-dihydroxybenzoate
CID 3907869

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate (CID 158707027) is ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1.CCOC(=O)C1CC(Sc2nnc(-c3ccc(Cl)cc3Cl)o2)C1.
What is the InChIKey of ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?
The InChIKey is IIFVSOPUBGHOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14Cl2N2O3S/c2*1-2-21-14(20)8-5-10(6-8)23-15-19-18-13(22-15)11-4-3-9(16)7-12(11)17/h2*3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate?
ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate has a molecular weight of 746.52 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 158707027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).