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

C23H18N4O4S — CID 175141976

IUPAC5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C23H18N4O4S/c24-15-8-7-14-16-17(20(22(29)30)32-19(15)16)18(25)21(28)23(14,26)11-3-5-12(6-4-11)31-13-2-1-9-27-10-13/h1-10,18H,24-26H2,(H,29,30)
InChIKeyOTWHHNREPMCNAX-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.15
Rot. Bonds4

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

5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 175141976) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID175141976
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C23H18N4O4S/c24-15-8-7-14-16-17(20(22(29)30)32-19(15)16)18(25)21(28)23(14,26)11-3-5-12(6-4-11)31-13-2-1-9-27-10-13/h1-10,18H,24-26H2,(H,29,30)
InChIKeyOTWHHNREPMCNAX-UHFFFAOYSA-N
XLogP3.15
TPSA154.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid 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 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 175141976) is 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Nc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2cccnc2)cc1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is OTWHHNREPMCNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c24-15-8-7-14-16-17(20(22(29)30)32-19(15)16)18(25)21(28)23(14,26)11-3-5-12(6-4-11)31-13-2-1-9-27-10-13/h1-10,18H,24-26H2,(H,29,30).
What are the key properties of 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 446.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-6-oxo-7-(4-pyridin-3-yloxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 175141976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).