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

C14H13BrN2OS — CID 114889371

IUPAC(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESNc1c(C(=O)N2CC=CCC2)sc2cccc(Br)c12
InChIInChI=1S/C14H13BrN2OS/c15-9-5-4-6-10-11(9)12(16)13(19-10)14(18)17-7-2-1-3-8-17/h1-2,4-6H,3,7-8,16H2
InChIKeyGKKBRDVJUMQYKH-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.65
Rot. Bonds1

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

(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114889371) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114889371
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESNc1c(C(=O)N2CC=CCC2)sc2cccc(Br)c12
InChIInChI=1S/C14H13BrN2OS/c15-9-5-4-6-10-11(9)12(16)13(19-10)14(18)17-7-2-1-3-8-17/h1-2,4-6H,3,7-8,16H2
InChIKeyGKKBRDVJUMQYKH-UHFFFAOYSA-N
XLogP3.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.65
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)-(3,6-dihydro-2H-pyridin-1-yl)methanone with MolForge

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Related Compounds

(3-amino-4-bromo-1-benzothiophen-2-yl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114889372
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3-aminopiperidin-1-yl)methanone
CID 114889019
(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-(hydroxymethyl)piperidin-1-yl]methanone
CID 114888993
(3-amino-4,6-dimethylthieno[3,2-c]pyridin-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114413665
(3-bromothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115970006
(3-aminothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407063
(3-amino-4-bromo-1-benzothiophen-2-yl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114889369
3-amino-4-bromo-N-(cyclopropylmethyl)-1-benzothiophene-2-carboxamide
CID 114888877
(2-amino-4-methyl-1,3-thiazol-5-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114408882
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79512175

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114889371) is (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone is Nc1c(C(=O)N2CC=CCC2)sc2cccc(Br)c12.
What is the InChIKey of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is GKKBRDVJUMQYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c15-9-5-4-6-10-11(9)12(16)13(19-10)14(18)17-7-2-1-3-8-17/h1-2,4-6H,3,7-8,16H2.
What are the key properties of (3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-amino-4-bromo-1-benzothiophen-2-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 337.24 g/mol, XLogP of 3.65, 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)-(3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114889371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).