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

C15H13BrO3S — CID 90690005

IUPAC1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)c2sccc2Br)c1
InChIInChI=1S/C15H13BrO3S/c1-18-11-4-6-14(19-2)10(9-11)3-5-13(17)15-12(16)7-8-20-15/h3-9H,1-2H3
InChIKeyHRTKGFXMXFZNND-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.42
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 90690005) has the molecular formula C15H13BrO3S and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID90690005
Molecular FormulaC15H13BrO3S
Molecular Weight353.24 g/mol
Exact Mass351.98
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C=CC(=O)c2sccc2Br)c1
InChIInChI=1S/C15H13BrO3S/c1-18-11-4-6-14(19-2)10(9-11)3-5-13(17)15-12(16)7-8-20-15/h3-9H,1-2H3
InChIKeyHRTKGFXMXFZNND-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 90690005) is 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C=CC(=O)c2sccc2Br)c1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HRTKGFXMXFZNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3S/c1-18-11-4-6-14(19-2)10(9-11)3-5-13(17)15-12(16)7-8-20-15/h3-9H,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
1-(3-bromothiophen-2-yl)-3-(2,5-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 1-(3-bromothiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90690005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).