(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone

C14H15FN2OS — CID 79512169

IUPAC(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H15FN2OS/c1-8-4-3-7-17(8)14(18)13-12(16)11-9(15)5-2-6-10(11)19-13/h2,5-6,8H,3-4,7,16H2,1H3
InChIKeyWXASRDDSHPBOSD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds1

About (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 79512169) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID79512169
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H15FN2OS/c1-8-4-3-7-17(8)14(18)13-12(16)11-9(15)5-2-6-10(11)19-13/h2,5-6,8H,3-4,7,16H2,1H3
InChIKeyWXASRDDSHPBOSD-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 79517188
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79512175
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79517608
(2S)-1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136212
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 79515305
1-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355489
(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-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 79517182
3-amino-4-fluoro-N-(2-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 79510859
3-amino-N-cyclopropyl-N-ethyl-4-fluoro-1-benzothiophene-2-carboxamide
CID 79511065
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785785

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone (CID 79512169) is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is WXASRDDSHPBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-8-4-3-7-17(8)14(18)13-12(16)11-9(15)5-2-6-10(11)19-13/h2,5-6,8H,3-4,7,16H2,1H3.
What are the key properties of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone?
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 278.35 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79512169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).