(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate

C22H14N4O5S — CID 135469379

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)[nH]c1=O
InChIInChI=1S/C22H14N4O5S/c23-10-16-18(13-6-2-1-3-7-13)24-22(25-19(16)28)32-11-17(27)31-12-26-20(29)14-8-4-5-9-15(14)21(26)30/h1-9H,11-12H2,(H,24,25,28)
InChIKeyZGDZONQNXRMWSM-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.20
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate

(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135469379) has the molecular formula C22H14N4O5S and a molecular weight of 446.44 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135469379
Molecular FormulaC22H14N4O5S
Molecular Weight446.44 g/mol
Exact Mass446.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)[nH]c1=O
InChIInChI=1S/C22H14N4O5S/c23-10-16-18(13-6-2-1-3-7-13)24-22(25-19(16)28)32-11-17(27)31-12-26-20(29)14-8-4-5-9-15(14)21(26)30/h1-9H,11-12H2,(H,24,25,28)
InChIKeyZGDZONQNXRMWSM-UHFFFAOYSA-N
XLogP2.20
TPSA133.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[[5-cyano-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 135464382
N-(2-bromo-4-sulfamoylphenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 177377043
methyl (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552470
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-4-oxo-1,3-thiazol-2-yl)acetamide
CID 135541339
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135469379) is (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate is N#Cc1c(-c2ccccc2)nc(SCC(=O)OCN2C(=O)c3ccccc3C2=O)[nH]c1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is ZGDZONQNXRMWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O5S/c23-10-16-18(13-6-2-1-3-7-13)24-22(25-19(16)28)32-11-17(27)31-12-26-20(29)14-8-4-5-9-15(14)21(26)30/h1-9H,11-12H2,(H,24,25,28).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 446.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135469379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).