ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C19H18N4O5S2 — CID 4092914

IUPACethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(28-19)10-20-17(25)14-4-3-9-29-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyDMTGGSPUVQEBBX-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.97
Rot. Bonds9

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

ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4092914) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4092914
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Nameethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(28-19)10-20-17(25)14-4-3-9-29-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyDMTGGSPUVQEBBX-UHFFFAOYSA-N
XLogP2.97
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4092914) is ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is DMTGGSPUVQEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(28-19)10-20-17(25)14-4-3-9-29-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24).
What are the key properties of ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 446.51 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(thiophene-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4092914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).