(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one

C21H14OS — CID 44885765

IUPAC(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1cccs1
InChIInChI=1S/C21H14OS/c22-20(21-10-5-13-23-21)12-11-19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19/h1-14H/b12-11+
InChIKeyTUAYRVSZTWAYRC-VAWYXSNFSA-N
MW314.41 g/mol
LogP5.95
Rot. Bonds3

About (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one

(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 44885765) has the molecular formula C21H14OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
PubChem CID44885765
Molecular FormulaC21H14OS
Molecular Weight314.41 g/mol
Exact Mass314.08
IUPAC Name(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1c2ccccc2cc2ccccc12)c1cccs1
InChIInChI=1S/C21H14OS/c22-20(21-10-5-13-23-21)12-11-19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19/h1-14H/b12-11+
InChIKeyTUAYRVSZTWAYRC-VAWYXSNFSA-N
XLogP5.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 139077299
(E)-3-(2-methoxynaphthalen-1-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 82185585
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
1-thiophen-2-yl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 2826869
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-(2-hydroxyphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 5387158
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207
3-quinolin-2-yl-1-thiophen-2-ylprop-2-en-1-one
CID 126839455
(E)-3-(2-methylphenyl)-1-thiophen-2-ylprop-2-en-1-one
CID 19544633
(Z)-3-quinolin-4-yl-1-thiophen-2-ylprop-2-en-1-one
CID 18532509
3-(9-methylcarbazol-2-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 71397196
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one (CID 44885765) is (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1c2ccccc2cc2ccccc12)c1cccs1.
What is the InChIKey of (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is TUAYRVSZTWAYRC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H14OS/c22-20(21-10-5-13-23-21)12-11-19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19/h1-14H/b12-11+.
What are the key properties of (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 314.41 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 44885765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).