(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C14H15FN2O2S — CID 79512170

IUPAC(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC2CO)sc2cccc(F)c12
InChIInChI=1S/C14H15FN2O2S/c15-9-4-1-5-10-11(9)12(16)13(20-10)14(19)17-6-2-3-8(17)7-18/h1,4-5,8,18H,2-3,6-7,16H2
InChIKeyDCTKKTOTBJSBMG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.22
Rot. Bonds2

About (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 79512170) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID79512170
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1c(C(=O)N2CCCC2CO)sc2cccc(F)c12
InChIInChI=1S/C14H15FN2O2S/c15-9-4-1-5-10-11(9)12(16)13(20-10)14(19)17-6-2-3-8(17)7-18/h1,4-5,8,18H,2-3,6-7,16H2
InChIKeyDCTKKTOTBJSBMG-UHFFFAOYSA-N
XLogP2.22
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 79512169
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79512175
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79517625
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 79517188
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114889369
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 79512170) is (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1c(C(=O)N2CCCC2CO)sc2cccc(F)c12.
What is the InChIKey of (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DCTKKTOTBJSBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c15-9-4-1-5-10-11(9)12(16)13(20-10)14(19)17-6-2-3-8(17)7-18/h1,4-5,8,18H,2-3,6-7,16H2.
What are the key properties of (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 294.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 79512170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).