2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile

C14H10N4O2S — CID 168588788

IUPAC2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3c(c2)CC(=O)N3)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H10N4O2S/c1-21-14-17-12(9(6-15)13(20)18-14)7-2-3-10-8(4-7)5-11(19)16-10/h2-4H,5H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyIWYSPRZEXCNFEH-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.53
Rot. Bonds2

About 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile (PubChem CID 168588788) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile
PubChem CID168588788
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc3c(c2)CC(=O)N3)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H10N4O2S/c1-21-14-17-12(9(6-15)13(20)18-14)7-2-3-10-8(4-7)5-11(19)16-10/h2-4H,5H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyIWYSPRZEXCNFEH-UHFFFAOYSA-N
XLogP1.53
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-[4-(bromomethyl)-3-fluorophenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588465
4-[4-(hydroxymethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588233
4-[4-(1H-imidazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588658
2-methylsulfanyl-6-oxo-4-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168589151
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
2-methyl-4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazole-5-carbonitrile
CID 116867086
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
2-methylsulfanyl-6-oxo-4-(1-propan-2-ylindol-5-yl)-1H-pyrimidine-5-carbonitrile
CID 168589516
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
4-[4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590393

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile (CID 168588788) is 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc3c(c2)CC(=O)N3)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is IWYSPRZEXCNFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c1-21-14-17-12(9(6-15)13(20)18-14)7-2-3-10-8(4-7)5-11(19)16-10/h2-4H,5H2,1H3,(H,16,19)(H,17,18,20).
What are the key properties of 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 298.33 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-(2-oxo-1,3-dihydroindol-5-yl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).