6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile

C25H23N3OS2 — CID 23804310

IUPAC6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(SCCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C25H23N3OS2/c1-2-3-8-19-14-13-18(17-26)25(27-19)30-16-15-24(29)28-20-9-4-6-11-22(20)31-23-12-7-5-10-21(23)28/h4-7,9-14H,2-3,8,15-16H2,1H3
InChIKeyMJXCGWKSUPJOKM-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.61
Rot. Bonds7

About 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile

6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile (PubChem CID 23804310) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile
PubChem CID23804310
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile
SMILESCCCCc1ccc(C#N)c(SCCC(=O)N2c3ccccc3Sc3ccccc32)n1
InChIInChI=1S/C25H23N3OS2/c1-2-3-8-19-14-13-18(17-26)25(27-19)30-16-15-24(29)28-20-9-4-6-11-22(20)31-23-12-7-5-10-21(23)28/h4-7,9-14H,2-3,8,15-16H2,1H3
InChIKeyMJXCGWKSUPJOKM-UHFFFAOYSA-N
XLogP6.61
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile (CID 23804310) is 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile is CCCCc1ccc(C#N)c(SCCC(=O)N2c3ccccc3Sc3ccccc32)n1.
What is the InChIKey of 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile?
The InChIKey is MJXCGWKSUPJOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2/c1-2-3-8-19-14-13-18(17-26)25(27-19)30-16-15-24(29)28-20-9-4-6-11-22(20)31-23-12-7-5-10-21(23)28/h4-7,9-14H,2-3,8,15-16H2,1H3.
What are the key properties of 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile?
6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile has a molecular weight of 445.61 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 23804310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).