2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one

C13H12BrNOS — CID 116552564

IUPAC2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)c1cscc1Br
InChIInChI=1S/C13H12BrNOS/c14-11-8-17-7-10(11)13(16)12(15)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6,15H2
InChIKeyDHDATCRNECTGDQ-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.26
Rot. Bonds4

About 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one

2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one (PubChem CID 116552564) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
PubChem CID116552564
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)c1cscc1Br
InChIInChI=1S/C13H12BrNOS/c14-11-8-17-7-10(11)13(16)12(15)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6,15H2
InChIKeyDHDATCRNECTGDQ-UHFFFAOYSA-N
XLogP3.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116554721
1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 79596157
2-amino-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
CID 23464572
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-1-(4-bromothiophen-3-yl)-2-thiophen-2-ylethanone
CID 116601655
1-(4-bromothiophen-3-yl)-2-phenylethanol
CID 79596144
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one (CID 116552564) is 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one is NC(Cc1ccccc1)C(=O)c1cscc1Br.
What is the InChIKey of 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one?
The InChIKey is DHDATCRNECTGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-11-8-17-7-10(11)13(16)12(15)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6,15H2.
What are the key properties of 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one?
2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one has a molecular weight of 310.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 116552564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).