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

C14H14BrNOS — CID 116552547

IUPAC3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C14H14BrNOS/c15-11-7-12(18-9-11)8-14(17)13(16)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8,16H2
InChIKeySRRDXUAMSIPSEZ-UHFFFAOYSA-N
MW324.24 g/mol
LogP3.19
Rot. Bonds5

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

3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one (PubChem CID 116552547) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
PubChem CID116552547
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C14H14BrNOS/c15-11-7-12(18-9-11)8-14(17)13(16)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8,16H2
InChIKeySRRDXUAMSIPSEZ-UHFFFAOYSA-N
XLogP3.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61162616
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
1-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propan-2-one
CID 62621721
3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one?
The IUPAC name of 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one (CID 116552547) is 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one is NC(Cc1ccccc1)C(=O)Cc1cc(Br)cs1.
What is the InChIKey of 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one?
The InChIKey is SRRDXUAMSIPSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c15-11-7-12(18-9-11)8-14(17)13(16)6-10-4-2-1-3-5-10/h1-5,7,9,13H,6,8,16H2.
What are the key properties of 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one?
3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one has a molecular weight of 324.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 116552547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).