methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

C22H21N3O5S — CID 175134341

IUPACmethyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(OC2COC2)cc1
InChIInChI=1S/C22H21N3O5S/c1-28-21(27)19-16-15-13(6-7-14(23)18(15)31-19)22(25,20(26)17(16)24)10-2-4-11(5-3-10)30-12-8-29-9-12/h2-7,12,17H,8-9,23-25H2,1H3
InChIKeyGABPSCZPKFOYPJ-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.83
Rot. Bonds4

About methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 175134341) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
PubChem CID175134341
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Namemethyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(OC2COC2)cc1
InChIInChI=1S/C22H21N3O5S/c1-28-21(27)19-16-15-13(6-7-14(23)18(15)31-19)22(25,20(26)17(16)24)10-2-4-11(5-3-10)30-12-8-29-9-12/h2-7,12,17H,8-9,23-25H2,1H3
InChIKeyGABPSCZPKFOYPJ-UHFFFAOYSA-N
XLogP1.83
TPSA139.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The IUPAC name of methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 175134341) is methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.
What is the SMILES notation for methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The canonical SMILES for methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(OC2COC2)cc1.
What is the InChIKey of methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The InChIKey is GABPSCZPKFOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-28-21(27)19-16-15-13(6-7-14(23)18(15)31-19)22(25,20(26)17(16)24)10-2-4-11(5-3-10)30-12-8-29-9-12/h2-7,12,17H,8-9,23-25H2,1H3.
What are the key properties of methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,11-triamino-7-[4-(oxetan-3-yloxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 175134341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).