2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C18H17N3O3S — CID 7224452

IUPAC2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCC[C@@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O
InChIInChI=1S/C18H17N3O3S/c1-2-12-16(23)20-18(21-17(12)24)25-10-15(22)19-14-9-5-7-11-6-3-4-8-13(11)14/h3-9,12H,2,10H2,1H3,(H,19,22)(H,20,21,23,24)
InChIKeyGHBPBKDCCYAWMN-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.55
Rot. Bonds4

About 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 7224452) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID7224452
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCC[C@@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O
InChIInChI=1S/C18H17N3O3S/c1-2-12-16(23)20-18(21-17(12)24)25-10-15(22)19-14-9-5-7-11-6-3-4-8-13(11)14/h3-9,12H,2,10H2,1H3,(H,19,22)(H,20,21,23,24)
InChIKeyGHBPBKDCCYAWMN-UHFFFAOYSA-N
XLogP2.55
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3997242
2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 7183983
2-[(5-ethyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 2223696
N-naphthalen-1-yl-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6492812
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 8987652
2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 135713676
2-(4-methylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 863146
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 7145516
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 22831107
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
CID 139229857
2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 19727218

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 7224452) is 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is CC[C@@H]1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O.
What is the InChIKey of 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is GHBPBKDCCYAWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-12-16(23)20-18(21-17(12)24)25-10-15(22)19-14-9-5-7-11-6-3-4-8-13(11)14/h3-9,12H,2,10H2,1H3,(H,19,22)(H,20,21,23,24).
What are the key properties of 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 355.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 7224452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).