N-(4-methoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine

C15H11N5OS — CID 71460340

IUPACN-(4-methoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCOc1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIInChI=1S/C15H11N5OS/c1-21-10-4-2-9(3-5-10)20-14-13-11(18-8-19-14)12-15(22-13)17-7-6-16-12/h2-8H,1H3,(H,18,19,20)
InChIKeyRYMPCPHCHFQOCO-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.39
Rot. Bonds3

About N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 71460340) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 CID71460340
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC NameN-(4-methoxyphenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
SMILESCOc1ccc(Nc2ncnc3c2sc2nccnc23)cc1
InChIInChI=1S/C15H11N5OS/c1-21-10-4-2-9(3-5-10)20-14-13-11(18-8-19-14)12-15(22-13)17-7-6-16-12/h2-8H,1H3,(H,18,19,20)
InChIKeyRYMPCPHCHFQOCO-UHFFFAOYSA-N
XLogP3.39
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 71460340) is N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 COc1ccc(Nc2ncnc3c2sc2nccnc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-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 RYMPCPHCHFQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-21-10-4-2-9(3-5-10)20-14-13-11(18-8-19-14)12-15(22-13)17-7-6-16-12/h2-8H,1H3,(H,18,19,20).
What are the key properties of N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 309.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-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 71460340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).