N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C21H19N3O2S — CID 134433590

IUPACN-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C21H19N3O2S/c1-14-11-15(2)23-21(22-14)27-13-19(25)24-18-10-6-9-17(12-18)20(26)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeySMJLHDXXSKBDIP-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.06
Rot. Bonds6

About N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 134433590) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID134433590
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)c3ccccc3)c2)n1
InChIInChI=1S/C21H19N3O2S/c1-14-11-15(2)23-21(22-14)27-13-19(25)24-18-10-6-9-17(12-18)20(26)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeySMJLHDXXSKBDIP-UHFFFAOYSA-N
XLogP4.06
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 134433590) is N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)Nc2cccc(C(=O)c3ccccc3)c2)n1.
What is the InChIKey of N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SMJLHDXXSKBDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-11-15(2)23-21(22-14)27-13-19(25)24-18-10-6-9-17(12-18)20(26)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 377.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 134433590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).