6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H16N4O2S2 — CID 135520808

IUPAC6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1=O
InChIInChI=1S/C25H16N4O2S2/c26-14-17-23(16-8-2-1-3-9-16)27-25(28-24(17)31)32-15-22(30)29-18-10-4-6-12-20(18)33-21-13-7-5-11-19(21)29/h1-13H,15H2,(H,27,28,31)
InChIKeyWZFYTSXHTCQNFK-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.23
Rot. Bonds4

About 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile

6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135520808) has the molecular formula C25H16N4O2S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135520808
Molecular FormulaC25H16N4O2S2
Molecular Weight468.56 g/mol
Exact Mass468.07
IUPAC Name6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1=O
InChIInChI=1S/C25H16N4O2S2/c26-14-17-23(16-8-2-1-3-9-16)27-25(28-24(17)31)32-15-22(30)29-18-10-4-6-12-20(18)33-21-13-7-5-11-19(21)29/h1-13H,15H2,(H,27,28,31)
InChIKeyWZFYTSXHTCQNFK-UHFFFAOYSA-N
XLogP5.23
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diphenylacetamide
CID 135408129
2-[(4,6-dihydroxypyrimidin-2-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1129344
Phenothiazine, 10-(5-benzylidene-4-oxo-2-(2-thiazolinyl)thioacetyl)-
CID 6447361
2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 135407989
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-oxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 135448835
6-amino-2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}-4(3H)-pyrimidinone
CID 135502719
6-Amino-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1-prop-2-enylpyrimidin-4-one
CID 1316394
6-Amino-1-(3-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyrimidin-4-one
CID 2168879
2-[(4-hydroxy-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-2-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 135408199
2-(Benzylthio)-6-oxo-1,4-diphenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 132279644
4-((2-((10-Ethyl-10h-phenothiazin-3-yl)imino)-4-oxothiazolidin-5-ylidene)methyl)benzonitrile
CID 172645861
6-amino-2-{[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]sulfanyl}-1-phenylpyrimidin-4(1H)-one
CID 1164726

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135520808) is 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1=O.
What is the InChIKey of 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is WZFYTSXHTCQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S2/c26-14-17-23(16-8-2-1-3-9-16)27-25(28-24(17)31)32-15-22(30)29-18-10-4-6-12-20(18)33-21-13-7-5-11-19(21)29/h1-13H,15H2,(H,27,28,31).
What are the key properties of 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135520808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).