(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C12H13Br2NO2S — CID 104919707

IUPAC(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H13Br2NO2S/c1-17-7-8-2-4-15(5-3-8)12(16)9-6-10(13)18-11(9)14/h2,6H,3-5,7H2,1H3
InChIKeyDUZRFPXYNBWCHI-UHFFFAOYSA-N
MW395.12 g/mol
LogP3.69
Rot. Bonds3

About (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 104919707) has the molecular formula C12H13Br2NO2S and a molecular weight of 395.12 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID104919707
Molecular FormulaC12H13Br2NO2S
Molecular Weight395.12 g/mol
Exact Mass392.90
IUPAC Name(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2cc(Br)sc2Br)CC1
InChIInChI=1S/C12H13Br2NO2S/c1-17-7-8-2-4-15(5-3-8)12(16)9-6-10(13)18-11(9)14/h2,6H,3-5,7H2,1H3
InChIKeyDUZRFPXYNBWCHI-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.12
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107723876
(4-bromo-2,6-difluorophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390156
(2-hydroxy-4-methoxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114410052
(2-hydroxy-5-methoxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114410037
(4-fluoro-2-methylphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390157
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-methylpyridin-2-one
CID 104919718
(6-bromo-3-pyridinyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408641
2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylpropan-1-one
CID 114409811
2-bromo-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 107905856
[2-(2-aminoethyl)phenyl]-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114409665
2,2-difluoro-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 103516108
4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114401798

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 104919707) is (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COCC1=CCN(C(=O)c2cc(Br)sc2Br)CC1.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is DUZRFPXYNBWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO2S/c1-17-7-8-2-4-15(5-3-8)12(16)9-6-10(13)18-11(9)14/h2,6H,3-5,7H2,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 395.12 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 104919707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).