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

C15H13BrO3S — CID 39051007

IUPAC(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2csc(Br)c2)c(OC)c1
InChIInChI=1S/C15H13BrO3S/c1-18-11-4-5-12(14(8-11)19-2)13(17)6-3-10-7-15(16)20-9-10/h3-9H,1-2H3/b6-3+
InChIKeyJCMRBEDVBUFPDB-ZZXKWVIFSA-N
MW353.24 g/mol
LogP4.42
Rot. Bonds5

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

(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 39051007) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID39051007
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2csc(Br)c2)c(OC)c1
InChIInChI=1S/C15H13BrO3S/c1-18-11-4-5-12(14(8-11)19-2)13(17)6-3-10-7-15(16)20-9-10/h3-9H,1-2H3/b6-3+
InChIKeyJCMRBEDVBUFPDB-ZZXKWVIFSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)prop-2-en-1-one
CID 39051044
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
(E)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8832774
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(E)-1-(2,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one;hydrochloride
CID 6446753
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
1-(2,4-dimethoxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 2778338
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 39051007) is (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2csc(Br)c2)c(OC)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JCMRBEDVBUFPDB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-18-11-4-5-12(14(8-11)19-2)13(17)6-3-10-7-15(16)20-9-10/h3-9H,1-2H3/b6-3+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 353.24 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-3-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 39051007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).