1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione

C24H19NO2S — CID 22759164

IUPAC1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(SC3CCCc4ccccc43)c1C2=O
InChIInChI=1S/C24H19NO2S/c25-18-11-4-9-16-21(18)23(26)17-10-5-13-20(22(17)24(16)27)28-19-12-3-7-14-6-1-2-8-15(14)19/h1-2,4-6,8-11,13,19H,3,7,12,25H2
InChIKeyJVLUZFGFEHIYRR-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.21
Rot. Bonds2

About 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione

1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione (PubChem CID 22759164) has the molecular formula C24H19NO2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione
PubChem CID22759164
Molecular FormulaC24H19NO2S
Molecular Weight385.49 g/mol
Exact Mass385.11
IUPAC Name1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1cccc(SC3CCCc4ccccc43)c1C2=O
InChIInChI=1S/C24H19NO2S/c25-18-11-4-9-16-21(18)23(26)17-10-5-13-20(22(17)24(16)27)28-19-12-3-7-14-6-1-2-8-15(14)19/h1-2,4-6,8-11,13,19H,3,7,12,25H2
InChIKeyJVLUZFGFEHIYRR-UHFFFAOYSA-N
XLogP5.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.21
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-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione (CID 22759164) is 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione is Nc1cccc2c1C(=O)c1cccc(SC3CCCc4ccccc43)c1C2=O.
What is the InChIKey of 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione?
The InChIKey is JVLUZFGFEHIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S/c25-18-11-4-9-16-21(18)23(26)17-10-5-13-20(22(17)24(16)27)28-19-12-3-7-14-6-1-2-8-15(14)19/h1-2,4-6,8-11,13,19H,3,7,12,25H2.
What are the key properties of 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione?
1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione has a molecular weight of 385.49 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)anthracene-9,10-dione is sourced from PubChem (CID 22759164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).