(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone

C15H17BrN2OS — CID 114908090

IUPAC(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1
InChIInChI=1S/C15H17BrN2OS/c1-2-9-5-6-18(8-9)15(19)14-13(17)11-4-3-10(16)7-12(11)20-14/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyDMRLMBHIFXKFNT-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.12
Rot. Bonds2

About (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone

(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone (PubChem CID 114908090) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
PubChem CID114908090
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1
InChIInChI=1S/C15H17BrN2OS/c1-2-9-5-6-18(8-9)15(19)14-13(17)11-4-3-10(16)7-12(11)20-14/h3-4,7,9H,2,5-6,8,17H2,1H3
InChIKeyDMRLMBHIFXKFNT-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114907993
(3-amino-6-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114907733
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 114908158
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 114907655
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 114907715
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 114907675
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 114908045
(3-amino-6-chloro-1-benzothiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967373
(3-amino-5-bromo-1-benzothiophen-2-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 114896462
3-amino-6-bromo-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 114907665

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone (CID 114908090) is (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone is CCC1CCN(C(=O)c2sc3cc(Br)ccc3c2N)C1.
What is the InChIKey of (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone?
The InChIKey is DMRLMBHIFXKFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-2-9-5-6-18(8-9)15(19)14-13(17)11-4-3-10(16)7-12(11)20-14/h3-4,7,9H,2,5-6,8,17H2,1H3.
What are the key properties of (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone?
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone has a molecular weight of 353.29 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 114908090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).