(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone

C13H13Br2NO2S — CID 114247458

IUPAC(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC2CC3CC2C1C3O
InChIInChI=1S/C13H13Br2NO2S/c14-8-3-9(19-12(8)15)13(18)16-4-6-1-5-2-7(6)10(16)11(5)17/h3,5-7,10-11,17H,1-2,4H2
InChIKeyHMSFETBOJRJUHU-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.11
Rot. Bonds1

About (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone

(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone (PubChem CID 114247458) has the molecular formula C13H13Br2NO2S and a molecular weight of 407.13 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone
PubChem CID114247458
Molecular FormulaC13H13Br2NO2S
Molecular Weight407.13 g/mol
Exact Mass404.90
IUPAC Name(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC2CC3CC2C1C3O
InChIInChI=1S/C13H13Br2NO2S/c14-8-3-9(19-12(8)15)13(18)16-4-6-1-5-2-7(6)10(16)11(5)17/h3,5-7,10-11,17H,1-2,4H2
InChIKeyHMSFETBOJRJUHU-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-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

(2S)-1-(4,5-dibromothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152244
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
3-bicyclo[3.1.0]hexanyl-(4,5-dibromothiophen-2-yl)methanone
CID 80532576
(4,5-dibromothiophen-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61409173
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693
(4,5-dibromothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900858
3-[1-(4,5-dibromothiophene-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217815
N-[5-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl)-3-pyridinyl]propanamide
CID 154867896
(4,5-dibromothiophen-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 42932859
6-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)-6-oxohexanoic acid
CID 114247377
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone (CID 114247458) is (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone is O=C(c1cc(Br)c(Br)s1)N1CC2CC3CC2C1C3O.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone?
The InChIKey is HMSFETBOJRJUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S/c14-8-3-9(19-12(8)15)13(18)16-4-6-1-5-2-7(6)10(16)11(5)17/h3,5-7,10-11,17H,1-2,4H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone?
(4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone has a molecular weight of 407.13 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)methanone is sourced from PubChem (CID 114247458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).