[(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

C17H21N3O3S — CID 129327024

IUPAC[(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
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3c2CC[C@@H](C)C3)n1
InChIInChI=1S/C17H21N3O3S/c1-9-3-4-12-13(8-24-15(12)5-9)17(22)20-7-11(21)6-14(20)16-18-10(2)19-23-16/h8-9,11,14,21H,3-7H2,1-2H3/t9-,11+,14-/m1/s1
InChIKeyPMLYPOBGKFYTEV-OLUVUFQESA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds2

About [(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

[(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 (PubChem CID 129327024) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129327024
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(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
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3c2CC[C@@H](C)C3)n1
InChIInChI=1S/C17H21N3O3S/c1-9-3-4-12-13(8-24-15(12)5-9)17(22)20-7-11(21)6-14(20)16-18-10(2)19-23-16/h8-9,11,14,21H,3-7H2,1-2H3/t9-,11+,14-/m1/s1
InChIKeyPMLYPOBGKFYTEV-OLUVUFQESA-N
XLogP2.51
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004452
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
[(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
(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
(4-methylpiperidin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236486
6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
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
(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
ethyl 4-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazine-1-carboxylate
CID 78795941
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
[2-(2-hydroxyethyl)piperidin-1-yl]-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 60742649
(4-ethylpiperazin-1-yl)-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 25236090

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1noc([C@H]2C[C@H](O)CN2C(=O)c2csc3c2CC[C@@H](C)C3)n1.
What is the InChIKey of [(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?
The InChIKey is PMLYPOBGKFYTEV-OLUVUFQESA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9-3-4-12-13(8-24-15(12)5-9)17(22)20-7-11(21)6-14(20)16-18-10(2)19-23-16/h8-9,11,14,21H,3-7H2,1-2H3/t9-,11+,14-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 347.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129327024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).