ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C21H23N3O5S2 — CID 5181073

IUPACethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)o2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-5-27-15-9-7-14(8-10-15)18-23-24-21(29-18)30-11-16(25)22-19-17(20(26)28-6-2)12(3)13(4)31-19/h7-10H,5-6,11H2,1-4H3,(H,22,25)
InChIKeyKTMJTQIFYYIFIH-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.72
Rot. Bonds9

About ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 5181073) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID5181073
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)o2)sc(C)c1C
InChIInChI=1S/C21H23N3O5S2/c1-5-27-15-9-7-14(8-10-15)18-23-24-21(29-18)30-11-16(25)22-19-17(20(26)28-6-2)12(3)13(4)31-19/h7-10H,5-6,11H2,1-4H3,(H,22,25)
InChIKeyKTMJTQIFYYIFIH-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3168019
ethyl 4,5-dimethyl-2-[[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1117445
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
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-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4825386
ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4607771
methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8663207
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 4030936
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8719684
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7533565
N-(5-bromo-2-pyridinyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4260808
N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7644575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 5181073) is ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)o2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KTMJTQIFYYIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-5-27-15-9-7-14(8-10-15)18-23-24-21(29-18)30-11-16(25)22-19-17(20(26)28-6-2)12(3)13(4)31-19/h7-10H,5-6,11H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 5181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).