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

C17H14N4OS — CID 155519270

IUPACN-(3-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H14N4OS/c1-22-13-5-2-4-12(8-13)20-17-19-9-11-10-23-16-14(15(11)21-17)6-3-7-18-16/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyPWHVTWWBTYNMCF-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.90
Rot. Bonds3

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

N-(3-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 155519270) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-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-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID155519270
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC NameN-(3-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESCOc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1
InChIInChI=1S/C17H14N4OS/c1-22-13-5-2-4-12(8-13)20-17-19-9-11-10-23-16-14(15(11)21-17)6-3-7-18-16/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyPWHVTWWBTYNMCF-UHFFFAOYSA-N
XLogP3.90
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 155519270) is N-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is COc1cccc(Nc2ncc3c(n2)-c2cccnc2SC3)c1.
What is the InChIKey of N-(3-methoxyphenyl)-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 PWHVTWWBTYNMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-22-13-5-2-4-12(8-13)20-17-19-9-11-10-23-16-14(15(11)21-17)6-3-7-18-16/h2-9H,10H2,1H3,(H,19,20,21).
What are the key properties of N-(3-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-(3-methoxyphenyl)-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 322.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-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 155519270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).