5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione

C26H14O2S — CID 12614719

IUPAC5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3s1)c1ccccc21
InChIInChI=1S/C26H14O2S/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H
InChIKeyRCDZBJIVGJXCHW-UHFFFAOYSA-N
MW390.46 g/mol
LogP6.50
Rot. Bonds1

About 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione

5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione (PubChem CID 12614719) has the molecular formula C26H14O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
PubChem CID12614719
Molecular FormulaC26H14O2S
Molecular Weight390.46 g/mol
Exact Mass390.07
IUPAC Name5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3s1)c1ccccc21
InChIInChI=1S/C26H14O2S/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H
InChIKeyRCDZBJIVGJXCHW-UHFFFAOYSA-N
XLogP6.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
5-(10-naphthalen-2-ylanthracen-9-yl)benzo[a]anthracene-7,12-dione
CID 59412590
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
2-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1-benzothiophene
CID 59866469
5-(1-benzofuran-2-yl)benzo[a]anthracene-7,12-dione
CID 12614696
2-(6-naphthalen-1-ylbenzo[a]anthracen-4-yl)-1-benzothiophene
CID 59412734
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
2-(2-methoxyphenyl)-1-benzothiophene
CID 4137516
3-(1-benzothiophen-2-yl)-7-ethyl-1H-indole
CID 163516113
2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione?
The IUPAC name of 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione (CID 12614719) is 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione?
The canonical SMILES for 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione is O=C1c2ccccc2C(=O)c2c1cc(-c1cc3ccccc3s1)c1ccccc21.
What is the InChIKey of 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione?
The InChIKey is RCDZBJIVGJXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O2S/c27-25-18-10-4-5-11-19(18)26(28)24-17-9-3-2-8-16(17)20(14-21(24)25)23-13-15-7-1-6-12-22(15)29-23/h1-14H.
What are the key properties of 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione?
5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione has a molecular weight of 390.46 g/mol, XLogP of 6.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 12614719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).