[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C17H24N2O2S — CID 110108106

IUPAC[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N2O2S/c20-15-10-19(9-14(15)18-7-3-4-8-18)17(21)13-11-22-16-6-2-1-5-12(13)16/h11,14-15,20H,1-10H2/t14-,15-/m1/s1
InChIKeyFCADQZNXDARMRR-HUUCEWRRSA-N
MW320.46 g/mol
LogP1.91
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 110108106) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID110108106
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@H](N2CCCC2)C1
InChIInChI=1S/C17H24N2O2S/c20-15-10-19(9-14(15)18-7-3-4-8-18)17(21)13-11-22-16-6-2-1-5-12(13)16/h11,14-15,20H,1-10H2/t14-,15-/m1/s1
InChIKeyFCADQZNXDARMRR-HUUCEWRRSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
(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
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919650
[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
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 102934526
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 73439865
1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 60707967
(3-ethoxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 47736054
[3-(methylaminomethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119396521
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 124971246

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 110108106) is [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1C[C@@H](O)[C@H](N2CCCC2)C1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is FCADQZNXDARMRR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2O2S/c20-15-10-19(9-14(15)18-7-3-4-8-18)17(21)13-11-22-16-6-2-1-5-12(13)16/h11,14-15,20H,1-10H2/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 320.46 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 110108106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).