(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one

C17H18O3S — CID 9448472

IUPAC(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O
InChIInChI=1S/C17H18O3S/c1-4-20-17-10-13(6-8-16(17)19)5-7-15(18)14-9-11(2)21-12(14)3/h5-10,19H,4H2,1-3H3/b7-5+
InChIKeyBWFQMBPHXQOXND-FNORWQNLSA-N
MW302.40 g/mol
LogP4.37
Rot. Bonds5

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 9448472) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
PubChem CID9448472
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O
InChIInChI=1S/C17H18O3S/c1-4-20-17-10-13(6-8-16(17)19)5-7-15(18)14-9-11(2)21-12(14)3/h5-10,19H,4H2,1-3H3/b7-5+
InChIKeyBWFQMBPHXQOXND-FNORWQNLSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9448494
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 34049038
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
3-[(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135789465
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
CID 14977386
(E)-1-(1-benzofuran-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 6019404
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556882

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one (CID 9448472) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)c2cc(C)sc2C)ccc1O.
What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is BWFQMBPHXQOXND-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18O3S/c1-4-20-17-10-13(6-8-16(17)19)5-7-15(18)14-9-11(2)21-12(14)3/h5-10,19H,4H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 9448472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).