(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C15H15BrN2OS — CID 114889372

IUPAC(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2sc3cccc(Br)c3c2N)CC1
InChIInChI=1S/C15H15BrN2OS/c1-9-5-7-18(8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)20-14/h2-5H,6-8,17H2,1H3
InChIKeyOVXLIRYHUISJJM-UHFFFAOYSA-N
MW351.27 g/mol
LogP4.04
Rot. Bonds1

About (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114889372) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114889372
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2sc3cccc(Br)c3c2N)CC1
InChIInChI=1S/C15H15BrN2OS/c1-9-5-7-18(8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)20-14/h2-5H,6-8,17H2,1H3
InChIKeyOVXLIRYHUISJJM-UHFFFAOYSA-N
XLogP4.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889371
(3-amino-4-bromo-1-benzothiophen-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888933
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
CID 114889019
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888993
(2-amino-4-methyl-1,3-thiazol-5-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114409280
(3-amino-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407203
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114889369
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
(2-amino-5-hydroxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 102739357
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852172
(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768347

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114889372) is (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2sc3cccc(Br)c3c2N)CC1.
What is the InChIKey of (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is OVXLIRYHUISJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-9-5-7-18(8-6-9)15(19)14-13(17)12-10(16)3-2-4-11(12)20-14/h2-5H,6-8,17H2,1H3.
What are the key properties of (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 351.27 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114889372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).