1-amino-4-thiophen-2-ylanthracene-9,10-dione

C18H11NO2S — CID 22278036

IUPAC1-amino-4-thiophen-2-ylanthracene-9,10-dione
SMILESNc1ccc(-c2cccs2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO2S/c19-13-8-7-12(14-6-3-9-22-14)15-16(13)18(21)11-5-2-1-4-10(11)17(15)20/h1-9H,19H2
InChIKeyKSHWLESOKCBZOI-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.77
Rot. Bonds1

About 1-amino-4-thiophen-2-ylanthracene-9,10-dione

1-amino-4-thiophen-2-ylanthracene-9,10-dione (PubChem CID 22278036) has the molecular formula C18H11NO2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-amino-4-thiophen-2-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-thiophen-2-ylanthracene-9,10-dione
PubChem CID22278036
Molecular FormulaC18H11NO2S
Molecular Weight305.36 g/mol
Exact Mass305.05
IUPAC Name1-amino-4-thiophen-2-ylanthracene-9,10-dione
SMILESNc1ccc(-c2cccs2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H11NO2S/c19-13-8-7-12(14-6-3-9-22-14)15-16(13)18(21)11-5-2-1-4-10(11)17(15)20/h1-9H,19H2
InChIKeyKSHWLESOKCBZOI-UHFFFAOYSA-N
XLogP3.77
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-thiophen-2-ylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-thiophen-2-ylanthracene-9,10-dione (CID 22278036) is 1-amino-4-thiophen-2-ylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-thiophen-2-ylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-thiophen-2-ylanthracene-9,10-dione is Nc1ccc(-c2cccs2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-thiophen-2-ylanthracene-9,10-dione?
The InChIKey is KSHWLESOKCBZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2S/c19-13-8-7-12(14-6-3-9-22-14)15-16(13)18(21)11-5-2-1-4-10(11)17(15)20/h1-9H,19H2.
What are the key properties of 1-amino-4-thiophen-2-ylanthracene-9,10-dione?
1-amino-4-thiophen-2-ylanthracene-9,10-dione has a molecular weight of 305.36 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-thiophen-2-ylanthracene-9,10-dione is sourced from PubChem (CID 22278036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).