(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone

C15H17BrN2OS — CID 114896462

IUPAC(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C15H17BrN2OS/c1-2-10-4-3-7-18(10)15(19)14-13(17)11-8-9(16)5-6-12(11)20-14/h5-6,8,10H,2-4,7,17H2,1H3
InChIKeyLQIIISBZJLAQLA-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.26
Rot. Bonds2

About (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone

(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 114896462) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID114896462
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1sc2ccc(Br)cc2c1N
InChIInChI=1S/C15H17BrN2OS/c1-2-10-4-3-7-18(10)15(19)14-13(17)11-8-9(16)5-6-12(11)20-14/h5-6,8,10H,2-4,7,17H2,1H3
InChIKeyLQIIISBZJLAQLA-UHFFFAOYSA-N
XLogP4.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-5-bromo-1-benzothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 114896482
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 114896664
1-(3-amino-5-bromo-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 114896382
(3-aminothieno[2,3-c]pyridin-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114289208
(3-amino-5-bromo-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 114896311
(3-aminothieno[2,3-c]pyridin-2-yl)-(2-ethylazepan-1-yl)methanone
CID 104692785
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
(3-bromothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 63086030
3-amino-5-bromo-N-cyclopropyl-N-propyl-1-benzothiophene-2-carboxamide
CID 114896400
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 114896329

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone (CID 114896462) is (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1sc2ccc(Br)cc2c1N.
What is the InChIKey of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is LQIIISBZJLAQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-2-10-4-3-7-18(10)15(19)14-13(17)11-8-9(16)5-6-12(11)20-14/h5-6,8,10H,2-4,7,17H2,1H3.
What are the key properties of (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone?
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 353.29 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 114896462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).