N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

C23H19N3O3S — CID 43016274

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc(C)c1C
InChIInChI=1S/C23H19N3O3S/c1-12-13(2)24-23(25-14(12)3)30-11-20(27)26-15-8-9-18-19(10-15)22(29)17-7-5-4-6-16(17)21(18)28/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyAPFDIOKFTWMVEN-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.91
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide

N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 43016274) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID43016274
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc(C)c1C
InChIInChI=1S/C23H19N3O3S/c1-12-13(2)24-23(25-14(12)3)30-11-20(27)26-15-8-9-18-19(10-15)22(29)17-7-5-4-6-16(17)21(18)28/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyAPFDIOKFTWMVEN-UHFFFAOYSA-N
XLogP3.91
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 43016274) is N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nc(C)c1C.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is APFDIOKFTWMVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-12-13(2)24-23(25-14(12)3)30-11-20(27)26-15-8-9-18-19(10-15)22(29)17-7-5-4-6-16(17)21(18)28/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 417.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 43016274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).