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

C17H16O4S — CID 58555118

IUPAC(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)=O)s2)c1
InChIInChI=1S/C17H16O4S/c1-11(18)17-9-6-13(22-17)5-7-15(19)14-10-12(20-2)4-8-16(14)21-3/h4-10H,1-3H3/b7-5+
InChIKeyCWUMSKPEWLRLOB-FNORWQNLSA-N
MW316.38 g/mol
LogP3.86
Rot. Bonds6

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

(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 58555118) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID58555118
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)=O)s2)c1
InChIInChI=1S/C17H16O4S/c1-11(18)17-9-6-13(22-17)5-7-15(19)14-10-12(20-2)4-8-16(14)21-3/h4-10H,1-3H3/b7-5+
InChIKeyCWUMSKPEWLRLOB-FNORWQNLSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
1-(2,5-dimethoxyphenyl)ethanone;(E)-1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one;4-hydroxy-3,5-dimethylbenzaldehyde
CID 159026447
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123261
2-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-5-methoxy-1H-pyridin-4-one
CID 18797621
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 58555118) is (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(C)=O)s2)c1.
What is the InChIKey of (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CWUMSKPEWLRLOB-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16O4S/c1-11(18)17-9-6-13(22-17)5-7-15(19)14-10-12(20-2)4-8-16(14)21-3/h4-10H,1-3H3/b7-5+.
What are the key properties of (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 316.38 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 58555118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).