2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone

C13H15BrN2OS — CID 60968344

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cccn1C)Cc1cc(Br)cs1
InChIInChI=1S/C13H15BrN2OS/c1-15(7-11-6-10(14)9-18-11)8-13(17)12-4-3-5-16(12)2/h3-6,9H,7-8H2,1-2H3
InChIKeyDSONLUPHLQGTRG-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.16
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone

2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 60968344) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID60968344
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone
SMILESCN(CC(=O)c1cccn1C)Cc1cc(Br)cs1
InChIInChI=1S/C13H15BrN2OS/c1-15(7-11-6-10(14)9-18-11)8-13(17)12-4-3-5-16(12)2/h3-6,9H,7-8H2,1-2H3
InChIKeyDSONLUPHLQGTRG-UHFFFAOYSA-N
XLogP3.16
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone (CID 60968344) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone is CN(CC(=O)c1cccn1C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is DSONLUPHLQGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-15(7-11-6-10(14)9-18-11)8-13(17)12-4-3-5-16(12)2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 327.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 60968344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).