1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile

C23H25N3O3S — CID 139680491

IUPAC1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
SMILESCCCN1c2ccccc2Sc2cc(C#N)c(C#N)c(OCC(OCC)OCC)c21
InChIInChI=1S/C23H25N3O3S/c1-4-11-26-18-9-7-8-10-19(18)30-20-12-16(13-24)17(14-25)23(22(20)26)29-15-21(27-5-2)28-6-3/h7-10,12,21H,4-6,11,15H2,1-3H3
InChIKeySAPYHKREVQCFRR-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.22
Rot. Bonds9

About 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile

1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile (PubChem CID 139680491) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
PubChem CID139680491
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
SMILESCCCN1c2ccccc2Sc2cc(C#N)c(C#N)c(OCC(OCC)OCC)c21
InChIInChI=1S/C23H25N3O3S/c1-4-11-26-18-9-7-8-10-19(18)30-20-12-16(13-24)17(14-25)23(22(20)26)29-15-21(27-5-2)28-6-3/h7-10,12,21H,4-6,11,15H2,1-3H3
InChIKeySAPYHKREVQCFRR-UHFFFAOYSA-N
XLogP5.22
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
10-methyl-1,4-dioctoxyphenothiazine-2,3-dicarbonitrile
CID 139680602
2-methyl-2-(10-propylphenothiazin-2-yl)propanenitrile
CID 67902682
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
CID 139680521
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
10-butylphenothiazine;propane
CID 177020956
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
CID 2781949
2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3-propyl-1,3-benzothiazole iodide
CID 134124052
methyl (2E)-2-(3-propyl-1,3-benzothiazol-2-ylidene)acetate
CID 177478626
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
phenothiazine-10-carbonitrile
CID 15926111

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile (CID 139680491) is 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile is CCCN1c2ccccc2Sc2cc(C#N)c(C#N)c(OCC(OCC)OCC)c21.
What is the InChIKey of 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
The InChIKey is SAPYHKREVQCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-4-11-26-18-9-7-8-10-19(18)30-20-12-16(13-24)17(14-25)23(22(20)26)29-15-21(27-5-2)28-6-3/h7-10,12,21H,4-6,11,15H2,1-3H3.
What are the key properties of 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile?
1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile has a molecular weight of 423.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).