(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one

C16H16O3S — CID 19566844

IUPAC(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(C)sc2C)ccc1O
InChIInChI=1S/C16H16O3S/c1-10-8-12(11(2)20-10)4-6-14(17)13-5-7-15(18)16(9-13)19-3/h4-9,18H,1-3H3/b6-4+
InChIKeyKDRLBISGKOHTDV-GQCTYLIASA-N
MW288.37 g/mol
LogP3.98
Rot. Bonds4

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

(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566844) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID19566844
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cc(C)sc2C)ccc1O
InChIInChI=1S/C16H16O3S/c1-10-8-12(11(2)20-10)4-6-14(17)13-5-7-15(18)16(9-13)19-3/h4-9,18H,1-3H3/b6-4+
InChIKeyKDRLBISGKOHTDV-GQCTYLIASA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.98
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

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
1-(4-hydroxy-3-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 85300913
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 52771922
1-(4-hydroxy-3-methoxyphenyl)-3-quinoxalin-6-ylprop-2-en-1-one
CID 71947326
1-(4-hydroxy-3-methoxyphenyl)-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 67416489
(E)-3-(2-hydroxy-5-methylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162624418
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 87017872
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566729
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one (CID 19566844) is (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cc(C)sc2C)ccc1O.
What is the InChIKey of (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is KDRLBISGKOHTDV-GQCTYLIASA-N. The full InChI is InChI=1S/C16H16O3S/c1-10-8-12(11(2)20-10)4-6-14(17)13-5-7-15(18)16(9-13)19-3/h4-9,18H,1-3H3/b6-4+.
What are the key properties of (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylthiophen-3-yl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).