1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

C16H15N3O3S — CID 129004452

IUPAC1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3ccccc23)n1
InChIInChI=1S/C16H15N3O3S/c1-9-17-15(22-18-9)13-6-10(20)7-19(13)16(21)12-8-23-14-5-3-2-4-11(12)14/h2-5,8,10,13,20H,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyLTRDMOXWNYDEQX-GXFFZTMASA-N
MW329.38 g/mol
LogP2.54
Rot. Bonds2

About 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone

1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 129004452) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID129004452
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3ccccc23)n1
InChIInChI=1S/C16H15N3O3S/c1-9-17-15(22-18-9)13-6-10(20)7-19(13)16(21)12-8-23-14-5-3-2-4-11(12)14/h2-5,8,10,13,20H,6-7H2,1H3/t10-,13+/m0/s1
InChIKeyLTRDMOXWNYDEQX-GXFFZTMASA-N
XLogP2.54
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(6R)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 129327024
(2-tert-butyl-1,3-thiazol-5-yl)-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128997575
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 129004432
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 129326631
[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanone
CID 129325718
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
7-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 127956507
2-(2-chloro-6-methoxyphenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128997360
6-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)-4,5-dihydropyridazin-3-one
CID 129002984

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone (CID 129004452) is 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is Cc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3ccccc23)n1.
What is the InChIKey of 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LTRDMOXWNYDEQX-GXFFZTMASA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-9-17-15(22-18-9)13-6-10(20)7-19(13)16(21)12-8-23-14-5-3-2-4-11(12)14/h2-5,8,10,13,20H,6-7H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone?
1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 329.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129004452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).