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

C19H19N3O3S — CID 175303313

IUPAC5,7,11-triamino-7-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCc1ccccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-8-4-2-3-5-9(8)19(22)10-6-7-11(20)15-12(10)13(14(21)17(19)23)16(26-15)18(24)25/h2-7,13-14,16H,20-22H2,1H3,(H,24,25)
InChIKeyMXWZCFAXZWPYEM-UHFFFAOYSA-N
MW369.45 g/mol
LogP1.33
Rot. Bonds2

About 5,7,11-triamino-7-(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-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (PubChem CID 175303313) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5,7,11-triamino-7-(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-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
PubChem CID175303313
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5,7,11-triamino-7-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCc1ccccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)O
InChIInChI=1S/C19H19N3O3S/c1-8-4-2-3-5-9(8)19(22)10-6-7-11(20)15-12(10)13(14(21)17(19)23)16(26-15)18(24)25/h2-7,13-14,16H,20-22H2,1H3,(H,24,25)
InChIKeyMXWZCFAXZWPYEM-UHFFFAOYSA-N
XLogP1.33
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(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-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (CID 175303313) is 5,7,11-triamino-7-(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-(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-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid is Cc1ccccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)O.
What is the InChIKey of 5,7,11-triamino-7-(2-methylphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The InChIKey is MXWZCFAXZWPYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-8-4-2-3-5-9(8)19(22)10-6-7-11(20)15-12(10)13(14(21)17(19)23)16(26-15)18(24)25/h2-7,13-14,16H,20-22H2,1H3,(H,24,25).
What are the key properties of 5,7,11-triamino-7-(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-(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 369.45 g/mol, XLogP of 1.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(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 175303313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).