2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid

C20H15BrO3S — CID 160667778

IUPAC2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1
InChIInChI=1S/C20H15BrO3S/c21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,23,24)
InChIKeyFAJLTHRIBJZFIY-UHFFFAOYSA-N
MW415.31 g/mol
LogP5.23
Rot. Bonds6

About 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid

2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid (PubChem CID 160667778) has the molecular formula C20H15BrO3S and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid
PubChem CID160667778
Molecular FormulaC20H15BrO3S
Molecular Weight415.31 g/mol
Exact Mass413.99
IUPAC Name2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid
SMILESO=C(O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1
InChIInChI=1S/C20H15BrO3S/c21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,23,24)
InChIKeyFAJLTHRIBJZFIY-UHFFFAOYSA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[5-[2-(4-fluorophenyl)acetyl]-2-phenylthiophen-3-yl]acetate
CID 118222180
5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid
CID 158719103
2-(4-bromophenyl)-1-thiophen-2-ylethanone
CID 12751639
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
2-(4-bromophenyl)-1-(2-hydroxyphenyl)ethanone
CID 118516182
2-[5-acetyl-2-(4-chlorophenyl)thiophen-3-yl]acetic acid
CID 118222154
2-(4-bromophenyl)acetic acid;2-(4-bromophenyl)acetyl chloride
CID 87964783
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)ethanone
CID 80532635

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid?
The IUPAC name of 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid (CID 160667778) is 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid is O=C(O)Cc1cc(C(=O)Cc2ccc(Br)cc2)sc1-c1ccccc1.
What is the InChIKey of 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid?
The InChIKey is FAJLTHRIBJZFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO3S/c21-16-8-6-13(7-9-16)10-17(22)18-11-15(12-19(23)24)20(25-18)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,23,24).
What are the key properties of 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid?
2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid has a molecular weight of 415.31 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid is sourced from PubChem (CID 160667778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).