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

C42H28O2S2 — CID 139077299

IUPAC(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1.O=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1
InChIInChI=1S/2C21H14OS/c2*22-20(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/h2*1-14H/b2*12-11-
InChIKeyVHQJRLAUOQGFGO-ZVMXUFIRSA-N
MW628.82 g/mol
LogP11.90
Rot. Bonds6

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

(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 139077299) has the molecular formula C42H28O2S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
PubChem CID139077299
Molecular FormulaC42H28O2S2
Molecular Weight628.82 g/mol
Exact Mass628.15
IUPAC Name(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1.O=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1
InChIInChI=1S/2C21H14OS/c2*22-20(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/h2*1-14H/b2*12-11-
InChIKeyVHQJRLAUOQGFGO-ZVMXUFIRSA-N
XLogP11.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one
CID 44885765
(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 (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one (CID 139077299) is (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1.O=C(/C=C\c1c2ccccc2cc2ccccc12)c1cccs1.
What is the InChIKey of (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VHQJRLAUOQGFGO-ZVMXUFIRSA-N. The full InChI is InChI=1S/2C21H14OS/c2*22-20(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/h2*1-14H/b2*12-11-.
What are the key properties of (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 628.82 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anthracen-9-yl-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 139077299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).