1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile

C24H27N3O3S — CID 139680521

IUPAC1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
SMILESCOC(C)COc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(C)c1ccccc1S2
InChIInChI=1S/C24H27N3O3S/c1-15(2)10-11-29-23-18(13-26)17(12-25)22(30-14-16(3)28-5)21-24(23)31-20-9-7-6-8-19(20)27(21)4/h6-9,15-16H,10-11,14H2,1-5H3
InChIKeyYCANDGRCWSDYBH-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.50
Rot. Bonds8

About 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile

1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile (PubChem CID 139680521) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
PubChem CID139680521
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile
SMILESCOC(C)COc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(C)c1ccccc1S2
InChIInChI=1S/C24H27N3O3S/c1-15(2)10-11-29-23-18(13-26)17(12-25)22(30-14-16(3)28-5)21-24(23)31-20-9-7-6-8-19(20)27(21)4/h6-9,15-16H,10-11,14H2,1-5H3
InChIKeyYCANDGRCWSDYBH-UHFFFAOYSA-N
XLogP5.50
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-heptoxy-4-(3-methylbutoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680609
1,4-bis(4-methylpentoxy)-10H-phenothiazine-2,3-dicarbonitrile
CID 139680524
1,4-bis[3-(diethylamino)butoxy]-10H-phenothiazine-2,3-dicarbonitrile
CID 139680523
1-(2,2-diethoxyethoxy)-10-propylphenothiazine-2,3-dicarbonitrile
CID 139680491
1,4-dihexoxy-10H-phenothiazine-2,3-dicarbonitrile
CID 139680561
2,3-dimethyl-1,4-bis(3-methylbutoxy)naphthalene
CID 153323329
3-methoxy-10-methylphenothiazine
CID 18761115
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
2-bromo-6-(4-methylpentoxy)benzonitrile
CID 114881587
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
1-[2-(2-methoxyphenoxy)ethyl]-2-methylindole-3-carbonitrile
CID 951786

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile?
The IUPAC name of 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile (CID 139680521) is 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile.
What is the SMILES notation for 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile?
The canonical SMILES for 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile is COC(C)COc1c(C#N)c(C#N)c(OCCC(C)C)c2c1N(C)c1ccccc1S2.
What is the InChIKey of 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile?
The InChIKey is YCANDGRCWSDYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15(2)10-11-29-23-18(13-26)17(12-25)22(30-14-16(3)28-5)21-24(23)31-20-9-7-6-8-19(20)27(21)4/h6-9,15-16H,10-11,14H2,1-5H3.
What are the key properties of 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile?
1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile has a molecular weight of 437.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypropoxy)-10-methyl-4-(3-methylbutoxy)phenothiazine-2,3-dicarbonitrile is sourced from PubChem (CID 139680521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).