N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C15H15N5OS — CID 46836635

IUPACN-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C15H15N5OS/c1-21-13-7-3-6-12(17-13)18-15-19-14-9-8-16-20-10(9)4-2-5-11(14)22-15/h3,6-8H,2,4-5H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyWRYNCMUTWXJCLJ-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.17
Rot. Bonds3

About N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 46836635) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID46836635
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C15H15N5OS/c1-21-13-7-3-6-12(17-13)18-15-19-14-9-8-16-20-10(9)4-2-5-11(14)22-15/h3,6-8H,2,4-5H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyWRYNCMUTWXJCLJ-UHFFFAOYSA-N
XLogP3.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 46836635) is N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is COc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is WRYNCMUTWXJCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-21-13-7-3-6-12(17-13)18-15-19-14-9-8-16-20-10(9)4-2-5-11(14)22-15/h3,6-8H,2,4-5H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 313.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 46836635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).