2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

C25H27N3O3S — CID 155349410

IUPAC2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C25H27N3O3S/c1-26(2)18-7-11-21-23(15-18)32-24-16-19(27(3)4)8-12-22(24)28(21)25(30)31-14-13-17-5-9-20(29)10-6-17/h5-12,15-16,29H,13-14H2,1-4H3
InChIKeyZVQWHVXMDDBGPS-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.51
Rot. Bonds5

About 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate

2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (PubChem CID 155349410) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
PubChem CID155349410
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C25H27N3O3S/c1-26(2)18-7-11-21-23(15-18)32-24-16-19(27(3)4)8-12-22(24)28(21)25(30)31-14-13-17-5-9-20(29)10-6-17/h5-12,15-16,29H,13-14H2,1-4H3
InChIKeyZVQWHVXMDDBGPS-UHFFFAOYSA-N
XLogP5.51
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylethyl 3,7-bis(methylamino)phenothiazine-10-carboxylate
CID 155731228
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
3,7-bis(dimethylamino)-N'-(4-hydroxyphenyl)sulfonylphenothiazine-10-carbohydrazide
CID 164822712
[4-[methyl-[3-methyl-3-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 166631128
[4-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155776696
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
CID 139461111
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
CID 153427895
2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
CID 24895843
2-[1-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate;hydrochloride
CID 23616951
[4-[[(2S)-1-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155776705
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate (CID 155349410) is 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)OCCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
The InChIKey is ZVQWHVXMDDBGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-26(2)18-7-11-21-23(15-18)32-24-16-19(27(3)4)8-12-22(24)28(21)25(30)31-14-13-17-5-9-20(29)10-6-17/h5-12,15-16,29H,13-14H2,1-4H3.
What are the key properties of 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate?
2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate is sourced from PubChem (CID 155349410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).