N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C18H16N4O2S — CID 155529778

IUPACN-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-23-14-6-5-12(8-15(14)24-2)21-18-20-9-11-10-25-17-13(16(11)22-18)4-3-7-19-17/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyHGJVACKDUMHHAW-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.91
Rot. Bonds4

About N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155529778) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155529778
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-23-14-6-5-12(8-15(14)24-2)21-18-20-9-11-10-25-17-13(16(11)22-18)4-3-7-19-17/h3-9H,10H2,1-2H3,(H,20,21,22)
InChIKeyHGJVACKDUMHHAW-UHFFFAOYSA-N
XLogP3.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155529778) is N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is COc1ccc(Nc2ncc3c(n2)-c2cccnc2SC3)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is HGJVACKDUMHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-23-14-6-5-12(8-15(14)24-2)21-18-20-9-11-10-25-17-13(16(11)22-18)4-3-7-19-17/h3-9H,10H2,1-2H3,(H,20,21,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 352.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 155529778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).