[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C13H17NO3S — CID 79410367

IUPAC[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO3S/c15-10-5-14(6-11(10)16)13(17)9-7-18-12-4-2-1-3-8(9)12/h7,10-11,15-16H,1-6H2/t10-,11+
InChIKeyUDGSBLYXVTVSDP-PHIMTYICSA-N
MW267.35 g/mol
LogP0.80
Rot. Bonds1

About [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 79410367) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID79410367
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO3S/c15-10-5-14(6-11(10)16)13(17)9-7-18-12-4-2-1-3-8(9)12/h7,10-11,15-16H,1-6H2/t10-,11+
InChIKeyUDGSBLYXVTVSDP-PHIMTYICSA-N
XLogP0.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110108106
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720472
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 102934526
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 72901820
(3-ethoxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 47736054
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
[3-(methylaminomethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119396521

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 79410367) is [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is UDGSBLYXVTVSDP-PHIMTYICSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-10-5-14(6-11(10)16)13(17)9-7-18-12-4-2-1-3-8(9)12/h7,10-11,15-16H,1-6H2/t10-,11+.
What are the key properties of [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 267.35 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 79410367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).