2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

C20H20N4O5S — CID 43058195

IUPAC2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C20H20N4O5S/c21-10-14-11-22(15-6-7-15)20(27)23(19(14)26)12-18(25)24(16-4-2-1-3-5-16)17-8-9-30(28,29)13-17/h1-5,11,15,17H,6-9,12-13H2
InChIKeySOEQIVKUSXZPPV-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.44
Rot. Bonds5

About 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide

2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (PubChem CID 43058195) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
PubChem CID43058195
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
SMILESN#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C20H20N4O5S/c21-10-14-11-22(15-6-7-15)20(27)23(19(14)26)12-18(25)24(16-4-2-1-3-5-16)17-8-9-30(28,29)13-17/h1-5,11,15,17H,6-9,12-13H2
InChIKeySOEQIVKUSXZPPV-UHFFFAOYSA-N
XLogP0.44
TPSA122.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide with MolForge

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 124785451
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-(2-chloro-4-cyanophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8977173
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724233
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8724232
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-N-phenylacetamide
CID 40846749
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41227949
N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenyl-2-pyridin-2-ylsulfanylacetamide
CID 7376530

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The IUPAC name of 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide (CID 43058195) is 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The canonical SMILES for 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1=O.
What is the InChIKey of 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
The InChIKey is SOEQIVKUSXZPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c21-10-14-11-22(15-6-7-15)20(27)23(19(14)26)12-18(25)24(16-4-2-1-3-5-16)17-8-9-30(28,29)13-17/h1-5,11,15,17H,6-9,12-13H2.
What are the key properties of 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide?
2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide has a molecular weight of 428.47 g/mol, XLogP of 0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide is sourced from PubChem (CID 43058195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).