1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone

C15H16BrNO2S — CID 62051214

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)Cc2ccsc2)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-17(8-11-5-6-20-10-11)9-14(18)12-3-4-15(19-2)13(16)7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyRXCULXCNGRADQO-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.83
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone (PubChem CID 62051214) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
PubChem CID62051214
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)Cc2ccsc2)cc1Br
InChIInChI=1S/C15H16BrNO2S/c1-17(8-11-5-6-20-10-11)9-14(18)12-3-4-15(19-2)13(16)7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyRXCULXCNGRADQO-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
CID 62051999
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
1-(2-bromophenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
CID 62052197
4-[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62051809
1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
CID 114237489
1-(3-bromo-4-methoxyphenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanone
CID 63865178
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
3-hydroxy-4-methoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 79673638
2-methoxy-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 65339589
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
2-(3,4-dimethoxyphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethanamine
CID 23935467
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55409823

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone (CID 62051214) is 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone is COc1ccc(C(=O)CN(C)Cc2ccsc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone?
The InChIKey is RXCULXCNGRADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-17(8-11-5-6-20-10-11)9-14(18)12-3-4-15(19-2)13(16)7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone has a molecular weight of 354.27 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone is sourced from PubChem (CID 62051214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).