4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile

C33H22ClN3OS2 — CID 3165565

IUPAC4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C33H22ClN3OS2/c1-21-10-12-23(13-11-21)27-18-25(22-14-16-24(34)17-15-22)26(19-35)33(36-27)39-20-32(38)37-28-6-2-4-8-30(28)40-31-9-5-3-7-29(31)37/h2-18H,20H2,1H3
InChIKeyPRZUBOMRDYLKHE-UHFFFAOYSA-N
MW576.15 g/mol
LogP9.17
Rot. Bonds5

About 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile

4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile (PubChem CID 3165565) has the molecular formula C33H22ClN3OS2 and a molecular weight of 576.15 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile
PubChem CID3165565
Molecular FormulaC33H22ClN3OS2
Molecular Weight576.15 g/mol
Exact Mass575.09
IUPAC Name4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C33H22ClN3OS2/c1-21-10-12-23(13-11-21)27-18-25(22-14-16-24(34)17-15-22)26(19-35)33(36-27)39-20-32(38)37-28-6-2-4-8-30(28)40-31-9-5-3-7-29(31)37/h2-18H,20H2,1H3
InChIKeyPRZUBOMRDYLKHE-UHFFFAOYSA-N
XLogP9.17
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.15
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4089022
2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 126391000
2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3128543
methyl 2-[[2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3133433
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]propanoic acid
CID 53270290
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-diphenylacetamide
CID 3165371
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3165643
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3133404

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile (CID 3165565) is 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is PRZUBOMRDYLKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22ClN3OS2/c1-21-10-12-23(13-11-21)27-18-25(22-14-16-24(34)17-15-22)26(19-35)33(36-27)39-20-32(38)37-28-6-2-4-8-30(28)40-31-9-5-3-7-29(31)37/h2-18H,20H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile?
4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 576.15 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 3165565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).