ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C21H23N3O5S2 — CID 3168019

IUPACethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C)cc3)o2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-5-27-20(26)18-13(3)14(4)31-19(18)22-16(25)11-30-21-24-23-17(29-21)10-28-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyFJKDMBFLOKMTNQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.54
Rot. Bonds9

About ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 3168019) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID3168019
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C)cc3)o2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-5-27-20(26)18-13(3)14(4)31-19(18)22-16(25)11-30-21-24-23-17(29-21)10-28-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25)
InChIKeyFJKDMBFLOKMTNQ-UHFFFAOYSA-N
XLogP4.54
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5181073
ethyl 2-[[2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4092067
ethyl 4,5-dimethyl-2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1117445
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2970180
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
ethyl 4,5-dimethyl-2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 16518644
ethyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17305039
N-(2,4-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126345428
ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 2-[[2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17265344

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 3168019) is ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(C)cc3)o2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is FJKDMBFLOKMTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-5-27-20(26)18-13(3)14(4)31-19(18)22-16(25)11-30-21-24-23-17(29-21)10-28-15-8-6-12(2)7-9-15/h6-9H,5,10-11H2,1-4H3,(H,22,25).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3168019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).