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

C14H11BrO2S — CID 39051044

IUPAC(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1
InChIInChI=1S/C14H11BrO2S/c1-17-12-5-3-11(4-6-12)13(16)7-2-10-8-14(15)18-9-10/h2-9H,1H3/b7-2+
InChIKeyVJCKHDJKQOSTMD-FARCUNLSSA-N
MW323.21 g/mol
LogP4.42
Rot. Bonds4

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

(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 39051044) has the molecular formula C14H11BrO2S and a molecular weight of 323.21 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID39051044
Molecular FormulaC14H11BrO2S
Molecular Weight323.21 g/mol
Exact Mass321.97
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1
InChIInChI=1S/C14H11BrO2S/c1-17-12-5-3-11(4-6-12)13(16)7-2-10-8-14(15)18-9-10/h2-9H,1H3/b7-2+
InChIKeyVJCKHDJKQOSTMD-FARCUNLSSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.42
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

(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 39051007
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-3-(5-bromothiophen-3-yl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 39051077
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
1-[4-(3-bromopropoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 151785778
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 39051044) is (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VJCKHDJKQOSTMD-FARCUNLSSA-N. The full InChI is InChI=1S/C14H11BrO2S/c1-17-12-5-3-11(4-6-12)13(16)7-2-10-8-14(15)18-9-10/h2-9H,1H3/b7-2+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 323.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 39051044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).