ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

C22H25N3O4S2 — CID 24571683

IUPACethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C
InChIInChI=1S/C22H25N3O4S2/c1-6-28-20(27)18-13(2)11-17(31-18)23-16(26)12-30-21-25-24-19(29-21)14-7-9-15(10-8-14)22(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyUDPHASDKNZRMCE-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.31
Rot. Bonds7

About ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 24571683) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID24571683
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Nameethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C
InChIInChI=1S/C22H25N3O4S2/c1-6-28-20(27)18-13(2)11-17(31-18)23-16(26)12-30-21-25-24-19(29-21)14-7-9-15(10-8-14)22(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,26)
InChIKeyUDPHASDKNZRMCE-UHFFFAOYSA-N
XLogP5.31
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-[[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]-4-methylbenzoate
CID 5302946
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
ethyl 3-methyl-5-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 24569527
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 7562644
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
ethyl 5-acetyl-2-[[2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3739242
ethyl 3-methyl-5-[(2-phenylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 7254718
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
N-(4-tert-butylphenyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4312624
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2155802
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
ethyl 2-[[2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5181073

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 24571683) is ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1C.
What is the InChIKey of ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UDPHASDKNZRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-6-28-20(27)18-13(2)11-17(31-18)23-16(26)12-30-21-25-24-19(29-21)14-7-9-15(10-8-14)22(3,4)5/h7-11H,6,12H2,1-5H3,(H,23,26).
What are the key properties of ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24571683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).