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

C16H16O3S — CID 9213036

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1OC
InChIInChI=1S/C16H16O3S/c1-11-4-9-16(20-11)13(17)7-5-12-6-8-14(18-2)15(10-12)19-3/h4-10H,1-3H3/b7-5+
InChIKeyNVHREDMOHAKXDF-FNORWQNLSA-N
MW288.37 g/mol
LogP3.97
Rot. Bonds5

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

(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 9213036) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID9213036
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1OC
InChIInChI=1S/C16H16O3S/c1-11-4-9-16(20-11)13(17)7-5-12-6-8-14(18-2)15(10-12)19-3/h4-10H,1-3H3/b7-5+
InChIKeyNVHREDMOHAKXDF-FNORWQNLSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 4775209
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-3-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555061
(E)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555042
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555081
(E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 8833219
(E)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555109
(E)-3-(2,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9213043
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 9213036) is (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is NVHREDMOHAKXDF-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-4-9-16(20-11)13(17)7-5-12-6-8-14(18-2)15(10-12)19-3/h4-10H,1-3H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(5-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-(3,4-dimethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 9213036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).