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

C21H12N4OS — CID 11394548

IUPAC11-benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3cc4c(ccc5ccccc54)o3)ccc12
InChIInChI=1S/C21H12N4OS/c22-20-19-18(23-10-24-20)13-6-7-15(25-21(13)27-19)17-9-14-12-4-2-1-3-11(12)5-8-16(14)26-17/h1-10H,(H2,22,23,24)
InChIKeyYCLFJVQEQWYHEP-UHFFFAOYSA-N
MW368.42 g/mol
LogP5.39
Rot. Bonds1

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

11-benzo[e][1]benzofuran-2-yl-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 11394548) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 11-benzo[e][1]benzofuran-2-yl-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-benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID11394548
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name11-benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESNc1ncnc2c1sc1nc(-c3cc4c(ccc5ccccc54)o3)ccc12
InChIInChI=1S/C21H12N4OS/c22-20-19-18(23-10-24-20)13-6-7-15(25-21(13)27-19)17-9-14-12-4-2-1-3-11(12)5-8-16(14)26-17/h1-10H,(H2,22,23,24)
InChIKeyYCLFJVQEQWYHEP-UHFFFAOYSA-N
XLogP5.39
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-benzo[e][1]benzofuran-2-yl-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 11-benzo[e][1]benzofuran-2-yl-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-benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 11394548) is 11-benzo[e][1]benzofuran-2-yl-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-benzo[e][1]benzofuran-2-yl-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-benzo[e][1]benzofuran-2-yl-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(-c3cc4c(ccc5ccccc54)o3)ccc12.
What is the InChIKey of 11-benzo[e][1]benzofuran-2-yl-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 YCLFJVQEQWYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c22-20-19-18(23-10-24-20)13-6-7-15(25-21(13)27-19)17-9-14-12-4-2-1-3-11(12)5-8-16(14)26-17/h1-10H,(H2,22,23,24).
What are the key properties of 11-benzo[e][1]benzofuran-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
11-benzo[e][1]benzofuran-2-yl-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 368.42 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzo[e][1]benzofuran-2-yl-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 11394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).