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

C15H17FN2OS — CID 79512175

IUPAC(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2sc3cccc(F)c3c2N)CC1C
InChIInChI=1S/C15H17FN2OS/c1-8-6-18(7-9(8)2)15(19)14-13(17)12-10(16)4-3-5-11(12)20-14/h3-5,8-9H,6-7,17H2,1-2H3
InChIKeyVVPBJRHQHNXIFQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.35
Rot. Bonds1

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

(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 79512175) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID79512175
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2sc3cccc(F)c3c2N)CC1C
InChIInChI=1S/C15H17FN2OS/c1-8-6-18(7-9(8)2)15(19)14-13(17)12-10(16)4-3-5-11(12)20-14/h3-5,8-9H,6-7,17H2,1-2H3
InChIKeyVVPBJRHQHNXIFQ-UHFFFAOYSA-N
XLogP3.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-methyl-1,4-oxazepan-4-yl)methanone
CID 79517608
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 79517188
(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-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
(3-amino-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79512170
3-amino-N-(cyclopropylmethyl)-4-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 79517007
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 79512175) is (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone is CC1CN(C(=O)c2sc3cccc(F)c3c2N)CC1C.
What is the InChIKey of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is VVPBJRHQHNXIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2OS/c1-8-6-18(7-9(8)2)15(19)14-13(17)12-10(16)4-3-5-11(12)20-14/h3-5,8-9H,6-7,17H2,1-2H3.
What are the key properties of (3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 3.35, 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)-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79512175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).