11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C23H14N4OS — CID 25188858

IUPAC11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3cc4ccccc4o3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H14N4OS/c24-22-21-20(25-12-26-22)19-15(13-6-2-1-3-7-13)11-16(27-23(19)29-21)18-10-14-8-4-5-9-17(14)28-18/h1-12H,(H2,24,25,26)
InChIKeyXCKAZJYGZYRDKT-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.90
Rot. Bonds2

About 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 25188858) has the molecular formula C23H14N4OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound Name11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID25188858
Molecular FormulaC23H14N4OS
Molecular Weight394.46 g/mol
Exact Mass394.09
IUPAC Name11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3cc4ccccc4o3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H14N4OS/c24-22-21-20(25-12-26-22)19-15(13-6-2-1-3-7-13)11-16(27-23(19)29-21)18-10-14-8-4-5-9-17(14)28-18/h1-12H,(H2,24,25,26)
InChIKeyXCKAZJYGZYRDKT-UHFFFAOYSA-N
XLogP5.90
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine 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 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 25188858) is 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Nc1ncnc2c1sc1nc(-c3cc4ccccc4o3)cc(-c3ccccc3)c12.
What is the InChIKey of 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is XCKAZJYGZYRDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4OS/c24-22-21-20(25-12-26-22)19-15(13-6-2-1-3-7-13)11-16(27-23(19)29-21)18-10-14-8-4-5-9-17(14)28-18/h1-12H,(H2,24,25,26).
What are the key properties of 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 394.46 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-benzofuran-2-yl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 25188858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).