N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide

C21H14N2O3S — CID 2881767

IUPACN-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O3S/c24-18(12-27-19-7-3-4-10-22-19)23-13-8-9-16-17(11-13)21(26)15-6-2-1-5-14(15)20(16)25/h1-11H,12H2,(H,23,24)
InChIKeyILCDHEBYNAUTNC-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.59
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide

N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide (PubChem CID 2881767) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide
PubChem CID2881767
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H14N2O3S/c24-18(12-27-19-7-3-4-10-22-19)23-13-8-9-16-17(11-13)21(26)15-6-2-1-5-14(15)20(16)25/h1-11H,12H2,(H,23,24)
InChIKeyILCDHEBYNAUTNC-UHFFFAOYSA-N
XLogP3.59
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide (CID 2881767) is N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is ILCDHEBYNAUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-18(12-27-19-7-3-4-10-22-19)23-13-8-9-16-17(11-13)21(26)15-6-2-1-5-14(15)20(16)25/h1-11H,12H2,(H,23,24).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide?
N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 374.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 2881767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).