1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate

C21H23NO5S — CID 134990211

IUPAC1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OC)c1ccc2c(c1)N(C)c1ccc(OC)cc1S2
InChIInChI=1S/C21H23NO5S/c1-6-27-20(24)21(2,19(23)26-5)13-7-10-17-16(11-13)22(3)15-9-8-14(25-4)12-18(15)28-17/h7-12H,6H2,1-5H3
InChIKeyYPLKMONKMGPLOU-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.92
Rot. Bonds5

About 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate

1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate (PubChem CID 134990211) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate
PubChem CID134990211
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OC)c1ccc2c(c1)N(C)c1ccc(OC)cc1S2
InChIInChI=1S/C21H23NO5S/c1-6-27-20(24)21(2,19(23)26-5)13-7-10-17-16(11-13)22(3)15-9-8-14(25-4)12-18(15)28-17/h7-12H,6H2,1-5H3
InChIKeyYPLKMONKMGPLOU-UHFFFAOYSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
3-methoxy-10-methylphenothiazine
CID 18761115
7-methoxy-N,10-dimethylphenothiazin-3-amine
CID 70686558
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
ethyl 2-(butan-2-ylamino)-2-(4-methoxyphenyl)propanoate
CID 61025459
ethyl (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
3-(3-methoxy-7-methylphenothiazin-10-yl)propyl prop-2-enoate
CID 118545445
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
2-imidazol-1-yl-1-(3-methoxyphenothiazin-10-yl)ethanone
CID 20569761
ethyl 2-ethylsulfanyl-2-(4-methoxyphenyl)propanoate
CID 13070543

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate (CID 134990211) is 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OC)c1ccc2c(c1)N(C)c1ccc(OC)cc1S2.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate?
The InChIKey is YPLKMONKMGPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-6-27-20(24)21(2,19(23)26-5)13-7-10-17-16(11-13)22(3)15-9-8-14(25-4)12-18(15)28-17/h7-12H,6H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate?
1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate has a molecular weight of 401.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 134990211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).