2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate

C23H28ClN3O3S2 — CID 59152525

IUPAC2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1sccc1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C23H28ClN3O3S2/c1-3-5-6-16(4-2)15-29-20(28)12-14-32-22-19(11-13-31-22)21-26-27-23(30-21)25-18-9-7-17(24)8-10-18/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,25,27)
InChIKeyZHGFZAYFNRDWRJ-UHFFFAOYSA-N
MW494.08 g/mol
LogP7.44
Rot. Bonds13

About 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate

2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate (PubChem CID 59152525) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate
PubChem CID59152525
Molecular FormulaC23H28ClN3O3S2
Molecular Weight494.08 g/mol
Exact Mass493.13
IUPAC Name2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1sccc1-c1nnc(Nc2ccc(Cl)cc2)o1
InChIInChI=1S/C23H28ClN3O3S2/c1-3-5-6-16(4-2)15-29-20(28)12-14-32-22-19(11-13-31-22)21-26-27-23(30-21)25-18-9-7-17(24)8-10-18/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,25,27)
InChIKeyZHGFZAYFNRDWRJ-UHFFFAOYSA-N
XLogP7.44
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate (CID 59152525) is 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1sccc1-c1nnc(Nc2ccc(Cl)cc2)o1.
What is the InChIKey of 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate?
The InChIKey is ZHGFZAYFNRDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-3-5-6-16(4-2)15-29-20(28)12-14-32-22-19(11-13-31-22)21-26-27-23(30-21)25-18-9-7-17(24)8-10-18/h7-11,13,16H,3-6,12,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate?
2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate has a molecular weight of 494.08 g/mol, XLogP of 7.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[3-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]sulfanylpropanoate is sourced from PubChem (CID 59152525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).