N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

C16H13N5O2S — CID 71460341

IUPACN-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCOc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1
InChIInChI=1S/C16H13N5O2S/c1-22-10-5-9(6-11(7-10)23-2)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h3-8H,1-2H3,(H,19,20,21)
InChIKeyYJUARYWBIVZITR-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.40
Rot. Bonds4

About N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (PubChem CID 71460341) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
PubChem CID71460341
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC NameN-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCOc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1
InChIInChI=1S/C16H13N5O2S/c1-22-10-5-9(6-11(7-10)23-2)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h3-8H,1-2H3,(H,19,20,21)
InChIKeyYJUARYWBIVZITR-UHFFFAOYSA-N
XLogP3.40
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine (CID 71460341) is N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is COc1cc(Nc2ncnc3c2sc2nccnc23)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
The InChIKey is YJUARYWBIVZITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-22-10-5-9(6-11(7-10)23-2)21-15-14-12(19-8-20-15)13-16(24-14)18-4-3-17-13/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine?
N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine has a molecular weight of 339.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine is sourced from PubChem (CID 71460341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).