tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate

C42H44N2O13S2 — CID 161022747

IUPACtert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O.CCOC(=O)Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H21NO7S.C21H23NO6S/c1-5-28-19(24)18(23)13-10-11-17-15(12-13)22(20(25)29-21(2,3)4)14-8-6-7-9-16(14)30(17,26)27;1-5-27-19(23)13-14-10-11-18-16(12-14)22(20(24)28-21(2,3)4)15-8-6-7-9-17(15)29(18,25)26/h6-12H,5H2,1-4H3;6-12H,5,13H2,1-4H3
InChIKeyTYOYKTWVWWOOMS-UHFFFAOYSA-N
MW848.95 g/mol
LogP7.66
Rot. Bonds6

About tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate

tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate (PubChem CID 161022747) has the molecular formula C42H44N2O13S2 and a molecular weight of 848.95 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate
PubChem CID161022747
Molecular FormulaC42H44N2O13S2
Molecular Weight848.95 g/mol
Exact Mass848.23
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate
SMILESCCOC(=O)C(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O.CCOC(=O)Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O
InChIInChI=1S/C21H21NO7S.C21H23NO6S/c1-5-28-19(24)18(23)13-10-11-17-15(12-13)22(20(25)29-21(2,3)4)14-8-6-7-9-16(14)30(17,26)27;1-5-27-19(23)13-14-10-11-18-16(12-14)22(20(24)28-21(2,3)4)15-8-6-7-9-17(15)29(18,25)26/h6-12H,5H2,1-4H3;6-12H,5,13H2,1-4H3
InChIKeyTYOYKTWVWWOOMS-UHFFFAOYSA-N
XLogP7.66
TPSA197.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate (CID 161022747) is tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate is CCOC(=O)C(=O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O.CCOC(=O)Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ccccc1S2(=O)=O.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate?
The InChIKey is TYOYKTWVWWOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S.C21H23NO6S/c1-5-28-19(24)18(23)13-10-11-17-15(12-13)22(20(25)29-21(2,3)4)14-8-6-7-9-16(14)30(17,26)27;1-5-27-19(23)13-14-10-11-18-16(12-14)22(20(24)28-21(2,3)4)15-8-6-7-9-17(15)29(18,25)26/h6-12H,5H2,1-4H3;6-12H,5,13H2,1-4H3.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate?
tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate has a molecular weight of 848.95 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoacetyl)-5,5-dioxophenothiazine-10-carboxylate;tert-butyl 2-(2-ethoxy-2-oxoethyl)-5,5-dioxophenothiazine-10-carboxylate is sourced from PubChem (CID 161022747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).