(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

C13H10O4S — CID 101145924

IUPAC(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C13H10O4S/c14-9-5-11(16)13(12(17)6-9)10(15)2-1-8-3-4-18-7-8/h1-7,14,16-17H/b2-1+
InChIKeyTWLFYNGMFWLRLF-OWOJBTEDSA-N
MW262.29 g/mol
LogP2.76
Rot. Bonds3

About (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 101145924) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
PubChem CID101145924
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccsc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C13H10O4S/c14-9-5-11(16)13(12(17)6-9)10(15)2-1-8-3-4-18-7-8/h1-7,14,16-17H/b2-1+
InChIKeyTWLFYNGMFWLRLF-OWOJBTEDSA-N
XLogP2.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (CID 101145924) is (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccsc1)c1c(O)cc(O)cc1O.
What is the InChIKey of (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is TWLFYNGMFWLRLF-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H10O4S/c14-9-5-11(16)13(12(17)6-9)10(15)2-1-8-3-4-18-7-8/h1-7,14,16-17H/b2-1+.
What are the key properties of (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 262.29 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101145924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).