1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone

C13H12BrNOS — CID 116553879

IUPAC1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
SMILESCc1cc(C(=O)Cc2ccc(Br)s2)ccc1N
InChIInChI=1S/C13H12BrNOS/c1-8-6-9(2-4-11(8)15)12(16)7-10-3-5-13(14)17-10/h2-6H,7,15H2,1H3
InChIKeyMZTAKSBIHSGKLE-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.83
Rot. Bonds3

About 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone

1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone (PubChem CID 116553879) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
PubChem CID116553879
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
SMILESCc1cc(C(=O)Cc2ccc(Br)s2)ccc1N
InChIInChI=1S/C13H12BrNOS/c1-8-6-9(2-4-11(8)15)12(16)7-10-3-5-13(14)17-10/h2-6H,7,15H2,1H3
InChIKeyMZTAKSBIHSGKLE-UHFFFAOYSA-N
XLogP3.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzamide
CID 60938086
1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
1-(4-bromo-3-methylphenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 114967726
2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
CID 114967422
1-(4-amino-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 116553942
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylphenyl)ethanone
CID 114967413
2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethanone
CID 114967386
1-(4-amino-3-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 116547328
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967329
2-(5-bromothiophen-2-yl)-1-(3-methylfuran-2-yl)ethanone
CID 104799482
2-(5-bromothiophen-2-yl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 62622151
4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone (CID 116553879) is 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone is Cc1cc(C(=O)Cc2ccc(Br)s2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone?
The InChIKey is MZTAKSBIHSGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c1-8-6-9(2-4-11(8)15)12(16)7-10-3-5-13(14)17-10/h2-6H,7,15H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone?
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone has a molecular weight of 310.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116553879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).