(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

C26H18BrFOS2 — CID 52948197

IUPAC(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(-c2ccccc2)s1)SCc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H18BrFOS2/c27-21-10-8-20(9-11-21)26(29)25(30-17-18-6-12-22(28)13-7-18)16-23-14-15-24(31-23)19-4-2-1-3-5-19/h1-16H,17H2/b25-16+
InChIKeyCELOFOZLLVPTMJ-PCLIKHOPSA-N
MW509.47 g/mol
LogP8.47
Rot. Bonds7

About (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52948197) has the molecular formula C26H18BrFOS2 and a molecular weight of 509.47 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
PubChem CID52948197
Molecular FormulaC26H18BrFOS2
Molecular Weight509.47 g/mol
Exact Mass508.00
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(-c2ccccc2)s1)SCc1ccc(F)cc1)c1ccc(Br)cc1
InChIInChI=1S/C26H18BrFOS2/c27-21-10-8-20(9-11-21)26(29)25(30-17-18-6-12-22(28)13-7-18)16-23-14-15-24(31-23)19-4-2-1-3-5-19/h1-16H,17H2/b25-16+
InChIKeyCELOFOZLLVPTMJ-PCLIKHOPSA-N
XLogP8.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 5285183
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 24957806
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
(E)-1-(4-bromophenyl)-3-(2-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52940800
(E)-1,3-bis(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942003
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 52948115
(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 52941994
[6-(2-Bromophenyl)sulfanyl-4,5,7-trifluoro-1-benzothiophen-2-yl]-phenylmethanone
CID 127035998
1-(3-(4-Bromophenyl)-1-benzothiophene-2-yl)-2,2,2-trifluoroethanone
CID 132576570

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one (CID 52948197) is (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is O=C(/C(=C\c1ccc(-c2ccccc2)s1)SCc1ccc(F)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is CELOFOZLLVPTMJ-PCLIKHOPSA-N. The full InChI is InChI=1S/C26H18BrFOS2/c27-21-10-8-20(9-11-21)26(29)25(30-17-18-6-12-22(28)13-7-18)16-23-14-15-24(31-23)19-4-2-1-3-5-19/h1-16H,17H2/b25-16+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 509.47 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(5-phenylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52948197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).