(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C14H19N3O4S2 — CID 129326671

IUPAC(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)c3cc(C)sc3C)C2)n1
InChIInChI=1S/C14H19N3O4S2/c1-4-12-15-13(21-16-12)14(18)5-6-17(8-14)23(19,20)11-7-9(2)22-10(11)3/h7,18H,4-6,8H2,1-3H3/t14-/m0/s1
InChIKeyMDHRJFMSTYKCKY-AWEZNQCLSA-N
MW357.46 g/mol
LogP1.59
Rot. Bonds4

About (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 129326671) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID129326671
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC Name(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCCc1noc([C@]2(O)CCN(S(=O)(=O)c3cc(C)sc3C)C2)n1
InChIInChI=1S/C14H19N3O4S2/c1-4-12-15-13(21-16-12)14(18)5-6-17(8-14)23(19,20)11-7-9(2)22-10(11)3/h7,18H,4-6,8H2,1-3H3/t14-/m0/s1
InChIKeyMDHRJFMSTYKCKY-AWEZNQCLSA-N
XLogP1.59
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129001576
(3S)-1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325378
6-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 129003119
4-[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129325917
(3S)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325461
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]pyrrolidin-3-ol
CID 129004412
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2,4,5-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 129327157
(3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]pyrrolidin-3-ol
CID 129327001
(3R)-1-[(5-chloro-2-fluorophenyl)methylsulfonyl]-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 129325841
1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149537
3-[[(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-hydroxypyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 129327125
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 129326671) is (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CCc1noc([C@]2(O)CCN(S(=O)(=O)c3cc(C)sc3C)C2)n1.
What is the InChIKey of (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is MDHRJFMSTYKCKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19N3O4S2/c1-4-12-15-13(21-16-12)14(18)5-6-17(8-14)23(19,20)11-7-9(2)22-10(11)3/h7,18H,4-6,8H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
(3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 357.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-3-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129326671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).