(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H14FNO2S — CID 81104737

IUPAC(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H14FNO2S/c15-10-4-3-9-6-13(19-12(9)7-10)14(18)16-5-1-2-11(16)8-17/h3-4,6-7,11,17H,1-2,5,8H2/t11-/m1/s1
InChIKeyMMYXDROUWLYTDM-LLVKDONJSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds2

About (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 81104737) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID81104737
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc2ccc(F)cc2s1)N1CCC[C@@H]1CO
InChIInChI=1S/C14H14FNO2S/c15-10-4-3-9-6-13(19-12(9)7-10)14(18)16-5-1-2-11(16)8-17/h3-4,6-7,11,17H,1-2,5,8H2/t11-/m1/s1
InChIKeyMMYXDROUWLYTDM-LLVKDONJSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 78979821
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 102679182
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
(5-fluoro-1H-indol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698506
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-3-carbothioamide
CID 81115576
[2-(hydroxymethyl)azepan-1-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 116636360
[3-(chloromethyl)pyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105163
4-(6-fluoro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979974
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
1-(6-fluoro-1-benzothiophene-2-carbonyl)piperidine-4-carbonitrile
CID 78986209

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 81104737) is (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc2ccc(F)cc2s1)N1CCC[C@@H]1CO.
What is the InChIKey of (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MMYXDROUWLYTDM-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14FNO2S/c15-10-4-3-9-6-13(19-12(9)7-10)14(18)16-5-1-2-11(16)8-17/h3-4,6-7,11,17H,1-2,5,8H2/t11-/m1/s1.
What are the key properties of (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 279.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-benzothiophen-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81104737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).