2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone

C16H18BrNO2S — CID 62037153

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-3-20-14-6-4-13(5-7-14)15(19)10-18(2)9-12-8-16(17)21-11-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyAWFJDRVXTSMPJC-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.22
Rot. Bonds7

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone (PubChem CID 62037153) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
PubChem CID62037153
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(C(=O)CN(C)Cc2csc(Br)c2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-3-20-14-6-4-13(5-7-14)15(19)10-18(2)9-12-8-16(17)21-11-12/h4-8,11H,3,9-10H2,1-2H3
InChIKeyAWFJDRVXTSMPJC-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2-ethoxyphenyl)ethanone
CID 62037739
1-(4-ethoxyphenyl)-2-[furan-3-ylmethyl(methyl)amino]ethanone
CID 62034992
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
CID 62035991
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62053237
2-[(3-ethoxyphenyl)methyl-methylamino]-1-phenylethanone
CID 71497144
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
CID 63566489
N-[(5-bromothiophen-3-yl)methyl]-2-(4-cyanophenoxy)-N-methylacetamide
CID 61394479
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-methoxyphenyl)propan-1-one
CID 62037158
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-2-[4-(methylaminomethyl)phenoxy]ethanamine
CID 62462077
1-(4-ethoxyphenyl)-2-[3-methoxypropyl(methyl)amino]ethanone
CID 63007660

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone (CID 62037153) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone is CCOc1ccc(C(=O)CN(C)Cc2csc(Br)c2)cc1.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
The InChIKey is AWFJDRVXTSMPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-3-20-14-6-4-13(5-7-14)15(19)10-18(2)9-12-8-16(17)21-11-12/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone has a molecular weight of 368.30 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 62037153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).