2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide

C18H16N2O3S — CID 84553428

IUPAC2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
SMILESNCCSCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O3S/c19-7-8-24-10-16(21)20-11-5-6-14-15(9-11)18(23)13-4-2-1-3-12(13)17(14)22/h1-6,9H,7-8,10,19H2,(H,20,21)
InChIKeyLKGDKIZNXWYTRL-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.09
Rot. Bonds5

About 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide

2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide (PubChem CID 84553428) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
PubChem CID84553428
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide
SMILESNCCSCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16N2O3S/c19-7-8-24-10-16(21)20-11-5-6-14-15(9-11)18(23)13-4-2-1-3-12(13)17(14)22/h1-6,9H,7-8,10,19H2,(H,20,21)
InChIKeyLKGDKIZNXWYTRL-UHFFFAOYSA-N
XLogP2.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 43016274
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
N-(9,10-dioxoanthracen-2-yl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135996149
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
N-[4-(acetylsulfamoyl)phenyl]-2-(2-aminoethylsulfanyl)acetamide
CID 84553115
N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6492795
2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 84552453

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide?
The IUPAC name of 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide (CID 84553428) is 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide.
What is the SMILES notation for 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide?
The canonical SMILES for 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide is NCCSCC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide?
The InChIKey is LKGDKIZNXWYTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c19-7-8-24-10-16(21)20-11-5-6-14-15(9-11)18(23)13-4-2-1-3-12(13)17(14)22/h1-6,9H,7-8,10,19H2,(H,20,21).
What are the key properties of 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide?
2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide has a molecular weight of 340.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanyl)-N-(9,10-dioxoanthracen-2-yl)acetamide is sourced from PubChem (CID 84553428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).