(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one

C19H13BrOS2 — CID 67771777

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2)cc1)c1ccc(Br)s1
InChIInChI=1S/C19H13BrOS2/c20-19-13-12-18(23-19)17(21)11-8-14-6-9-16(10-7-14)22-15-4-2-1-3-5-15/h1-13H/b11-8+
InChIKeyOQDYMSRNHIUTKN-DHZHZOJOSA-N
MW401.35 g/mol
LogP6.56
Rot. Bonds5

About (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one

(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one (PubChem CID 67771777) has the molecular formula C19H13BrOS2 and a molecular weight of 401.35 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
PubChem CID67771777
Molecular FormulaC19H13BrOS2
Molecular Weight401.35 g/mol
Exact Mass399.96
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccccc2)cc1)c1ccc(Br)s1
InChIInChI=1S/C19H13BrOS2/c20-19-13-12-18(23-19)17(21)11-8-14-6-9-16(10-7-14)22-15-4-2-1-3-5-15/h1-13H/b11-8+
InChIKeyOQDYMSRNHIUTKN-DHZHZOJOSA-N
XLogP6.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.35
LogP ≤ 56.56
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

1-(5-bromothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 47104477
4-(5-bromothiophen-2-yl)-4-oxobut-2-enoic acid
CID 53396221
sulfanyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 130440777
(E)-1-(5-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 8833223
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
carbonic acid;1-phenylsulfanyl-4-prop-1-enylbenzene
CID 162146810
sodium 3-(5-bromothiophen-2-yl)-3-oxoprop-1-en-1-olate
CID 76951529
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one (CID 67771777) is (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccccc2)cc1)c1ccc(Br)s1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is OQDYMSRNHIUTKN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H13BrOS2/c20-19-13-12-18(23-19)17(21)11-8-14-6-9-16(10-7-14)22-15-4-2-1-3-5-15/h1-13H/b11-8+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 401.35 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-3-(4-phenylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67771777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).