1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

C13H13NO3S — CID 79403286

IUPAC1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13NO3S/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+
InChIKeyUPUQGJKRTXTJRW-AOOOYVTPSA-N
MW263.32 g/mol
LogP1.08
Rot. Bonds1

About 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79403286) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79403286
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13NO3S/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+
InChIKeyUPUQGJKRTXTJRW-AOOOYVTPSA-N
XLogP1.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-1-benzothiophen-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666929
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 102679792
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
1-benzothiophen-2-yl-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 69201847
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
1-benzothiophen-2-yl-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 114683536
4-(1-benzothiophene-2-carbonyl)piperazine-1-sulfonamide
CID 61407080
1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892674
1-(1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 78804876

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79403286) is 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is UPUQGJKRTXTJRW-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-9-6-14(7-10(9)16)13(17)12-5-8-3-1-2-4-11(8)18-12/h1-5,9-10,15-16H,6-7H2/t9-,10+.
What are the key properties of 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 263.32 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79403286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).