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

C20H21NO5S — CID 134990678

IUPAC1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1ccc2c(c1)N(C)c1ccc(OC)cc1S2
InChIInChI=1S/C20H21NO5S/c1-5-26-20(23)18(19(22)25-4)12-6-9-16-15(10-12)21(2)14-8-7-13(24-3)11-17(14)27-16/h6-11,18H,5H2,1-4H3
InChIKeyDMFHVZJSCRDYBA-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.75
Rot. Bonds5

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

1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate (PubChem CID 134990678) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate
PubChem CID134990678
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OC)c1ccc2c(c1)N(C)c1ccc(OC)cc1S2
InChIInChI=1S/C20H21NO5S/c1-5-26-20(23)18(19(22)25-4)12-6-9-16-15(10-12)21(2)14-8-7-13(24-3)11-17(14)27-16/h6-11,18H,5H2,1-4H3
InChIKeyDMFHVZJSCRDYBA-UHFFFAOYSA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate (CID 134990678) is 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate is CCOC(=O)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)propanedioate?
The InChIKey is DMFHVZJSCRDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-5-26-20(23)18(19(22)25-4)12-6-9-16-15(10-12)21(2)14-8-7-13(24-3)11-17(14)27-16/h6-11,18H,5H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate?
1-O-ethyl 3-O-methyl 2-(7-methoxy-10-methylphenothiazin-2-yl)propanedioate has a molecular weight of 387.46 g/mol, XLogP of 3.75, 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)propanedioate is sourced from PubChem (CID 134990678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).