(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C9H9Br2NO2S — CID 79030031

IUPAC(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC[C@H](O)C1
InChIInChI=1S/C9H9Br2NO2S/c10-6-3-7(15-8(6)11)9(14)12-2-1-5(13)4-12/h3,5,13H,1-2,4H2/t5-/m0/s1
InChIKeyAAQKITFFOCMBJE-YFKPBYRVSA-N
MW355.05 g/mol
LogP2.48
Rot. Bonds1

About (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79030031) has the molecular formula C9H9Br2NO2S and a molecular weight of 355.05 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79030031
Molecular FormulaC9H9Br2NO2S
Molecular Weight355.05 g/mol
Exact Mass352.87
IUPAC Name(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC[C@H](O)C1
InChIInChI=1S/C9H9Br2NO2S/c10-6-3-7(15-8(6)11)9(14)12-2-1-5(13)4-12/h3,5,13H,1-2,4H2/t5-/m0/s1
InChIKeyAAQKITFFOCMBJE-YFKPBYRVSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.05
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4,5-dibromothiophen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900858
(4,5-dibromothiophen-2-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678693
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 78986133
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(2,5-dibromothiophen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103745564
(4,5-dibromothiophen-2-yl)-(4-methoxypiperidin-1-yl)methanone
CID 47131293
(4,5-dibromothiophen-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 78968328
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973
[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
1-(4,5-dibromothiophene-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 80538896
[3-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537476
(4,5-dibromothiophen-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80552409

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79030031) is (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(Br)c(Br)s1)N1CC[C@H](O)C1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is AAQKITFFOCMBJE-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9Br2NO2S/c10-6-3-7(15-8(6)11)9(14)12-2-1-5(13)4-12/h3,5,13H,1-2,4H2/t5-/m0/s1.
What are the key properties of (4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 355.05 g/mol, XLogP of 2.48, 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)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).