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

C15H17BrN2OS — CID 114907675

IUPAC(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
SMILESNc1c(C(=O)N2CCCCCC2)sc2cc(Br)ccc12
InChIInChI=1S/C15H17BrN2OS/c16-10-5-6-11-12(9-10)20-14(13(11)17)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,17H2
InChIKeyHPZBIBLPLDACKY-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.26
Rot. Bonds1

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

(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone (PubChem CID 114907675) 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)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
PubChem CID114907675
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
SMILESNc1c(C(=O)N2CCCCCC2)sc2cc(Br)ccc12
InChIInChI=1S/C15H17BrN2OS/c16-10-5-6-11-12(9-10)20-14(13(11)17)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,17H2
InChIKeyHPZBIBLPLDACKY-UHFFFAOYSA-N
XLogP4.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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)-pyrrolidin-1-ylmethanone
CID 114896311
(3-amino-6-bromo-1-benzothiophen-2-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 114907930
(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-hydroxy-4-methylpiperidin-1-yl)methanone
CID 114908045
(3-amino-6-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114907733
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(azepan-1-yl)methanone
CID 81300326
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 114908158
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
(3-amino-6-bromo-1-benzothiophen-2-yl)-(3-ethylpyrrolidin-1-yl)methanone
CID 114908090
(3-amino-6-bromo-1-benzothiophen-2-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114907993
(3-amino-5-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114896389

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The IUPAC name of (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone (CID 114907675) is (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone.
What is the SMILES notation for (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The canonical SMILES for (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone is Nc1c(C(=O)N2CCCCCC2)sc2cc(Br)ccc12.
What is the InChIKey of (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
The InChIKey is HPZBIBLPLDACKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c16-10-5-6-11-12(9-10)20-14(13(11)17)15(19)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,17H2.
What are the key properties of (3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone?
(3-amino-6-bromo-1-benzothiophen-2-yl)-(azepan-1-yl)methanone has a molecular weight of 353.29 g/mol, XLogP of 4.26, 1 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)-(azepan-1-yl)methanone is sourced from PubChem (CID 114907675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).