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

C13H18Br2N2OS — CID 79318977

IUPAC1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCN(CC(=O)c1cc(Br)sc1Br)CC1CCCN1C
InChIInChI=1S/C13H18Br2N2OS/c1-16(7-9-4-3-5-17(9)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMOGGCJXDNOUZFN-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.48
Rot. Bonds5

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

1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone (PubChem CID 79318977) 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-2-yl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
PubChem CID79318977
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone
SMILESCN(CC(=O)c1cc(Br)sc1Br)CC1CCCN1C
InChIInChI=1S/C13H18Br2N2OS/c1-16(7-9-4-3-5-17(9)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3
InChIKeyMOGGCJXDNOUZFN-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone (CID 79318977) is 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone is CN(CC(=O)c1cc(Br)sc1Br)CC1CCCN1C.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone?
The InChIKey is MOGGCJXDNOUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c1-16(7-9-4-3-5-17(9)2)8-11(18)10-6-12(14)19-13(10)15/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone?
1-(2,5-dibromothiophen-3-yl)-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]ethanone has a molecular weight of 410.18 g/mol, XLogP of 3.48, 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-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 79318977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).