ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate

C19H19N3O5S2 — CID 53042767

IUPACethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1
InChIInChI=1S/C19H19N3O5S2/c1-2-26-19(23)13-6-8-15(9-7-13)22-29(24,25)16-10-14(11-28-16)17-20-18(27-21-17)12-4-3-5-12/h6-12,22H,2-5H2,1H3
InChIKeyGLFAGSKZYZRTCJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate

ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate (PubChem CID 53042767) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate
PubChem CID53042767
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Nameethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1
InChIInChI=1S/C19H19N3O5S2/c1-2-26-19(23)13-6-8-15(9-7-13)22-29(24,25)16-10-14(11-28-16)17-20-18(27-21-17)12-4-3-5-12/h6-12,22H,2-5H2,1H3
InChIKeyGLFAGSKZYZRTCJ-UHFFFAOYSA-N
XLogP4.04
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate (CID 53042767) is ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1.
What is the InChIKey of ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate?
The InChIKey is GLFAGSKZYZRTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-2-26-19(23)13-6-8-15(9-7-13)22-29(24,25)16-10-14(11-28-16)17-20-18(27-21-17)12-4-3-5-12/h6-12,22H,2-5H2,1H3.
What are the key properties of ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate?
ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate has a molecular weight of 433.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 53042767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).