(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

C13H10O3S — CID 74983119

IUPAC(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H10O3S/c14-10-6-9(7-11(15)8-10)13(16)4-3-12-2-1-5-17-12/h1-8,14-15H/b4-3+
InChIKeyFVJBMVYFGKPNHV-ONEGZZNKSA-N
MW246.29 g/mol
LogP3.06
Rot. Bonds3

About (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 74983119) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID74983119
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1cc(O)cc(O)c1
InChIInChI=1S/C13H10O3S/c14-10-6-9(7-11(15)8-10)13(16)4-3-12-2-1-5-17-12/h1-8,14-15H/b4-3+
InChIKeyFVJBMVYFGKPNHV-ONEGZZNKSA-N
XLogP3.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-[3-(difluoromethoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 6211488
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
CID 59090948
CID 59090948
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 122396275
(E)-N-(4-hydroxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 28739526
3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
CID 5344255

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 74983119) is (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1cc(O)cc(O)c1.
What is the InChIKey of (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is FVJBMVYFGKPNHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H10O3S/c14-10-6-9(7-11(15)8-10)13(16)4-3-12-2-1-5-17-12/h1-8,14-15H/b4-3+.
What are the key properties of (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 246.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-dihydroxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 74983119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).