1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone

C13H18BrNO2S — CID 61434786

IUPAC1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone
SMILESCCN(CC(=O)c1ccc(Br)s1)CC1CCCO1
InChIInChI=1S/C13H18BrNO2S/c1-2-15(8-10-4-3-7-17-10)9-11(16)12-5-6-13(14)18-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyBLMNSDFYKXZRFL-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.19
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone

1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone (PubChem CID 61434786) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone
PubChem CID61434786
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone
SMILESCCN(CC(=O)c1ccc(Br)s1)CC1CCCO1
InChIInChI=1S/C13H18BrNO2S/c1-2-15(8-10-4-3-7-17-10)9-11(16)12-5-6-13(14)18-12/h5-6,10H,2-4,7-9H2,1H3
InChIKeyBLMNSDFYKXZRFL-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone (CID 61434786) is 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone is CCN(CC(=O)c1ccc(Br)s1)CC1CCCO1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone?
The InChIKey is BLMNSDFYKXZRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-2-15(8-10-4-3-7-17-10)9-11(16)12-5-6-13(14)18-12/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone?
1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone has a molecular weight of 332.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[ethyl(oxolan-2-ylmethyl)amino]ethanone is sourced from PubChem (CID 61434786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).