N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C18H16N4O3S — CID 71456636

IUPACN-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-11-7-10(8-12(24-2)16(11)25-3)22-18-17-15(20-9-21-18)14-13(26-17)5-4-6-19-14/h4-9H,1-3H3,(H,20,21,22)
InChIKeyMLGHKWWHCUITRS-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.01
Rot. Bonds5

About N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 71456636) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID71456636
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC NameN-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCOc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC
InChIInChI=1S/C18H16N4O3S/c1-23-11-7-10(8-12(24-2)16(11)25-3)22-18-17-15(20-9-21-18)14-13(26-17)5-4-6-19-14/h4-9H,1-3H3,(H,20,21,22)
InChIKeyMLGHKWWHCUITRS-UHFFFAOYSA-N
XLogP4.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-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 N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 71456636) is N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is COc1cc(Nc2ncnc3c2sc2cccnc23)cc(OC)c1OC.
What is the InChIKey of N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is MLGHKWWHCUITRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-23-11-7-10(8-12(24-2)16(11)25-3)22-18-17-15(20-9-21-18)14-13(26-17)5-4-6-19-14/h4-9H,1-3H3,(H,20,21,22).
What are the key properties of N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-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 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trimethoxyphenyl)-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 71456636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).