(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C23H19N3O5S2 — CID 55422843

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H19N3O5S2/c27-23(30-14-21-24-22(25-31-21)18-10-12-32-15-18)17-6-3-8-19(13-17)33(28,29)26-11-4-7-16-5-1-2-9-20(16)26/h1-3,5-6,8-10,12-13,15H,4,7,11,14H2
InChIKeyHLVKDQQVAZETAM-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.30
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 55422843) has the molecular formula C23H19N3O5S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID55422843
Molecular FormulaC23H19N3O5S2
Molecular Weight481.56 g/mol
Exact Mass481.08
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C23H19N3O5S2/c27-23(30-14-21-24-22(25-31-21)18-10-12-32-15-18)17-6-3-8-19(13-17)33(28,29)26-11-4-7-16-5-1-2-9-20(16)26/h1-3,5-6,8-10,12-13,15H,4,7,11,14H2
InChIKeyHLVKDQQVAZETAM-UHFFFAOYSA-N
XLogP4.30
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3955976
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
pyridin-2-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 40711757
3-pyridin-3-ylpropyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55333601
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
1,3-benzodioxol-5-ylmethyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2115188
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2642182

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 55422843) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is O=C(OCc1nc(-c2ccsc2)no1)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is HLVKDQQVAZETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S2/c27-23(30-14-21-24-22(25-31-21)18-10-12-32-15-18)17-6-3-8-19(13-17)33(28,29)26-11-4-7-16-5-1-2-9-20(16)26/h1-3,5-6,8-10,12-13,15H,4,7,11,14H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 481.56 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 55422843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).