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

C19H12N4OS — CID 631317

IUPAC13-(furan-2-yl)-11-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(-c3ccccc3)cc(-c3ccco3)c12
InChIInChI=1S/C19H12N4OS/c20-18-17-16(21-10-22-18)15-12(14-7-4-8-24-14)9-13(23-19(15)25-17)11-5-2-1-3-6-11/h1-10H,(H2,20,21,22)
InChIKeyBTUYRLYGCVKCMA-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.75
Rot. Bonds2

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

13-(furan-2-yl)-11-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 631317) has the molecular formula C19H12N4OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 13-(furan-2-yl)-11-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 Name13-(furan-2-yl)-11-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 CID631317
Molecular FormulaC19H12N4OS
Molecular Weight344.40 g/mol
Exact Mass344.07
IUPAC Name13-(furan-2-yl)-11-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(-c3ccccc3)cc(-c3ccco3)c12
InChIInChI=1S/C19H12N4OS/c20-18-17-16(21-10-22-18)15-12(14-7-4-8-24-14)9-13(23-19(15)25-17)11-5-2-1-3-6-11/h1-10H,(H2,20,21,22)
InChIKeyBTUYRLYGCVKCMA-UHFFFAOYSA-N
XLogP4.75
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-(furan-2-yl)-11-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

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Frequently Asked Questions

What is the IUPAC name of 13-(furan-2-yl)-11-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 13-(furan-2-yl)-11-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 631317) is 13-(furan-2-yl)-11-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 13-(furan-2-yl)-11-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 13-(furan-2-yl)-11-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(-c3ccccc3)cc(-c3ccco3)c12.
What is the InChIKey of 13-(furan-2-yl)-11-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 BTUYRLYGCVKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS/c20-18-17-16(21-10-22-18)15-12(14-7-4-8-24-14)9-13(23-19(15)25-17)11-5-2-1-3-6-11/h1-10H,(H2,20,21,22).
What are the key properties of 13-(furan-2-yl)-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
13-(furan-2-yl)-11-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 344.40 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-2-yl)-11-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 631317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).