2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C15H14N4OS — CID 67757476

IUPAC2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1cccc(C23SCCN2C(=O)Nc2cccnc23)n1
InChIInChI=1S/C15H14N4OS/c1-10-4-2-6-12(17-10)15-13-11(5-3-7-16-13)18-14(20)19(15)8-9-21-15/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyRPOZFMKLRRZPKC-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.58
Rot. Bonds1

About 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 67757476) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID67757476
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCc1cccc(C23SCCN2C(=O)Nc2cccnc23)n1
InChIInChI=1S/C15H14N4OS/c1-10-4-2-6-12(17-10)15-13-11(5-3-7-16-13)18-14(20)19(15)8-9-21-15/h2-7H,8-9H2,1H3,(H,18,20)
InChIKeyRPOZFMKLRRZPKC-UHFFFAOYSA-N
XLogP2.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 67757476) is 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is Cc1cccc(C23SCCN2C(=O)Nc2cccnc23)n1.
What is the InChIKey of 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is RPOZFMKLRRZPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-10-4-2-6-12(17-10)15-13-11(5-3-7-16-13)18-14(20)19(15)8-9-21-15/h2-7H,8-9H2,1H3,(H,18,20).
What are the key properties of 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 298.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-pyridinyl)-3-thia-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 67757476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).