5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid

C20H21N3O4S — CID 175303246

IUPAC5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCOc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-8-7-9(27-2)3-4-10(8)20(23)11-5-6-12(21)16-13(11)14(15(22)18(20)24)17(28-16)19(25)26/h3-7,14-15,17H,21-23H2,1-2H3,(H,25,26)
InChIKeyRZNDZLZDPLFRIB-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.34
Rot. Bonds3

About 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid

5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (PubChem CID 175303246) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid.

Molecular Properties

Compound Name5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
PubChem CID175303246
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCOc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)c(C)c1
InChIInChI=1S/C20H21N3O4S/c1-8-7-9(27-2)3-4-10(8)20(23)11-5-6-12(21)16-13(11)14(15(22)18(20)24)17(28-16)19(25)26/h3-7,14-15,17H,21-23H2,1-2H3,(H,25,26)
InChIKeyRZNDZLZDPLFRIB-UHFFFAOYSA-N
XLogP1.34
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid with MolForge

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Related Compounds

Methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
CID 175131606
tert-butyl (3R)-3-[[5,7,11-triamino-7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylate
CID 175138246
3-[[(5R,7R)-5,7,11-triamino-5-fluoro-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 175138346
5,7,11-Triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 175143984
5,7,11-Triamino-7-[4-(2-fluorophenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 175146998
5,7,11-Triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
CID 175303243
Tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate
CID 175131504
Tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
CID 175131520
5,7,11-Triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 175131585
5,7,11-Triamino-3-(3-hydroxypyrrolidine-1-carbonyl)-7-(2-methyl-4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-6-one
CID 175132191
5,7,11-Triamino-7-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
CID 175134147
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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The IUPAC name of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (CID 175303246) is 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid.
What is the SMILES notation for 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The canonical SMILES for 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid is COc1ccc(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)c(C)c1.
What is the InChIKey of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The InChIKey is RZNDZLZDPLFRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-8-7-9(27-2)3-4-10(8)20(23)11-5-6-12(21)16-13(11)14(15(22)18(20)24)17(28-16)19(25)26/h3-7,14-15,17H,21-23H2,1-2H3,(H,25,26).
What are the key properties of 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(4-methoxy-2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid is sourced from PubChem (CID 175303246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).