1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone

C13H18Br2N2OS — CID 63273674

IUPAC1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
SMILESCN1CCC(CN(C)CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H18Br2N2OS/c1-16-4-3-9(6-16)7-17(2)8-11(18)10-5-12(14)19-13(10)15/h5,9H,3-4,6-8H2,1-2H3
InChIKeyKECAILUYFXMPHG-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone

1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone (PubChem CID 63273674) has the molecular formula C13H18Br2N2OS and a molecular weight of 410.18 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
PubChem CID63273674
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
SMILESCN1CCC(CN(C)CC(=O)c2cc(Br)sc2Br)C1
InChIInChI=1S/C13H18Br2N2OS/c1-16-4-3-9(6-16)7-17(2)8-11(18)10-5-12(14)19-13(10)15/h5,9H,3-4,6-8H2,1-2H3
InChIKeyKECAILUYFXMPHG-UHFFFAOYSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone with MolForge

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
CID 79318977
1-(2-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170858
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
CID 78942000
1-(2,5-dibromothiophen-3-yl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428681
1-(4-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170472
1-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-2-one
CID 63273547
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-(1-methylpyrrol-2-yl)ethanone
CID 63273927
1-(3-bromothiophen-2-yl)-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
CID 63236769
4,5-dibromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 78929380
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
CID 63274146
2,5-dibromo-N-methyl-N-(piperidin-4-ylmethyl)thiophene-3-carboxamide
CID 114021512

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone (CID 63273674) is 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone is CN1CCC(CN(C)CC(=O)c2cc(Br)sc2Br)C1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone?
The InChIKey is KECAILUYFXMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c1-16-4-3-9(6-16)7-17(2)8-11(18)10-5-12(14)19-13(10)15/h5,9H,3-4,6-8H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone?
1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone has a molecular weight of 410.18 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone is sourced from PubChem (CID 63273674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).