4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol

C19H19N5O3S — CID 11639860

IUPAC4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol
SMILESO=S1(=O)NCCCNc2nc(ncc2-c2ccc(O)cc2)Nc2cccc1c2
InChIInChI=1S/C19H19N5O3S/c25-15-7-5-13(6-8-15)17-12-21-19-23-14-3-1-4-16(11-14)28(26,27)22-10-2-9-20-18(17)24-19/h1,3-8,11-12,22,25H,2,9-10H2,(H2,20,21,23,24)
InChIKeyJAHHJVAMWGPURG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.69
Rot. Bonds1

About 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol

4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol (PubChem CID 11639860) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol.

Molecular Properties

Compound Name4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol
PubChem CID11639860
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol
SMILESO=S1(=O)NCCCNc2nc(ncc2-c2ccc(O)cc2)Nc2cccc1c2
InChIInChI=1S/C19H19N5O3S/c25-15-7-5-13(6-8-15)17-12-21-19-23-14-3-1-4-16(11-14)28(26,27)22-10-2-9-20-18(17)24-19/h1,3-8,11-12,22,25H,2,9-10H2,(H2,20,21,23,24)
InChIKeyJAHHJVAMWGPURG-UHFFFAOYSA-N
XLogP2.69
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol?
The IUPAC name of 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol (CID 11639860) is 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol.
What is the SMILES notation for 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol?
The canonical SMILES for 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol is O=S1(=O)NCCCNc2nc(ncc2-c2ccc(O)cc2)Nc2cccc1c2.
What is the InChIKey of 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol?
The InChIKey is JAHHJVAMWGPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c25-15-7-5-13(6-8-15)17-12-21-19-23-14-3-1-4-16(11-14)28(26,27)22-10-2-9-20-18(17)24-19/h1,3-8,11-12,22,25H,2,9-10H2,(H2,20,21,23,24).
What are the key properties of 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol?
4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol has a molecular weight of 397.46 g/mol, XLogP of 2.69, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenol is sourced from PubChem (CID 11639860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).