2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone

C25H17BrO2S2 — CID 169087649

IUPAC2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1sc(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17BrO2S2/c26-20-13-11-18(12-14-20)23-15-21(24(28)19-9-5-2-6-10-19)25(30-23)29-16-22(27)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyCCOBOJHLKVBHCR-UHFFFAOYSA-N
MW493.45 g/mol
LogP7.38
Rot. Bonds7

About 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone

2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone (PubChem CID 169087649) has the molecular formula C25H17BrO2S2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone
PubChem CID169087649
Molecular FormulaC25H17BrO2S2
Molecular Weight493.45 g/mol
Exact Mass491.99
IUPAC Name2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone
SMILESO=C(CSc1sc(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H17BrO2S2/c26-20-13-11-18(12-14-20)23-15-21(24(28)19-9-5-2-6-10-19)25(30-23)29-16-22(27)17-7-3-1-4-8-17/h1-15H,16H2
InChIKeyCCOBOJHLKVBHCR-UHFFFAOYSA-N
XLogP7.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
4-amino-5-benzoyl-2-phenacylsulfanylthiophene-3-carboxamide
CID 11784254
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3138147
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6411600
2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
[5-(4-chlorophenyl)-2-(dimethylamino)thiophen-3-yl]-phenylmethanone
CID 132849028
2-(2-benzoylanilino)-1-(4-bromophenyl)ethanone
CID 110825563
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone (CID 169087649) is 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone is O=C(CSc1sc(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is CCOBOJHLKVBHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrO2S2/c26-20-13-11-18(12-14-20)23-15-21(24(28)19-9-5-2-6-10-19)25(30-23)29-16-22(27)17-7-3-1-4-8-17/h1-15H,16H2.
What are the key properties of 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone?
2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 493.45 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzoyl-5-(4-bromophenyl)thiophen-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 169087649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).