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

C16H16O3S — CID 155563614

IUPAC(E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(C)cs2)cc(OC)c1
InChIInChI=1S/C16H16O3S/c1-11-6-16(20-10-11)15(17)5-4-12-7-13(18-2)9-14(8-12)19-3/h4-10H,1-3H3/b5-4+
InChIKeyYEHFBFLPELLUPV-SNAWJCMRSA-N
MW288.37 g/mol
LogP3.97
Rot. Bonds5

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

(E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 155563614) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID155563614
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cc(C)cs2)cc(OC)c1
InChIInChI=1S/C16H16O3S/c1-11-6-16(20-10-11)15(17)5-4-12-7-13(18-2)9-14(8-12)19-3/h4-10H,1-3H3/b5-4+
InChIKeyYEHFBFLPELLUPV-SNAWJCMRSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.97
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 (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 155563614) is (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cc(C)cs2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is YEHFBFLPELLUPV-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-6-16(20-10-11)15(17)5-4-12-7-13(18-2)9-14(8-12)19-3/h4-10H,1-3H3/b5-4+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 155563614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).