(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C11H14Br2N2OS — CID 113265618

IUPAC(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H14Br2N2OS/c1-14-5-7-2-3-15(6-7)11(16)8-4-9(12)17-10(8)13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyMYEQIOATQDHJOX-UHFFFAOYSA-N
MW382.12 g/mol
LogP2.95
Rot. Bonds3

About (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 113265618) has the molecular formula C11H14Br2N2OS and a molecular weight of 382.12 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID113265618
Molecular FormulaC11H14Br2N2OS
Molecular Weight382.12 g/mol
Exact Mass379.92
IUPAC Name(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C11H14Br2N2OS/c1-14-5-7-2-3-15(6-7)11(16)8-4-9(12)17-10(8)13/h4,7,14H,2-3,5-6H2,1H3
InChIKeyMYEQIOATQDHJOX-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dibromothiophen-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562967
(2,5-dibromothiophen-3-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 103878368
(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654
(2,5-dibromothiophen-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492230
[3-(aminomethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 103805957
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
(4-bromo-1H-pyrrol-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95376910
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021489
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539527

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 113265618) is (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MYEQIOATQDHJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2OS/c1-14-5-7-2-3-15(6-7)11(16)8-4-9(12)17-10(8)13/h4,7,14H,2-3,5-6H2,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 382.12 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 113265618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).