13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C17H15N5O2S — CID 11717319

IUPAC13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIInChI=1S/C17H15N5O2S/c1-21(2)11-6-7-18-16-13(11)14-15(25-16)17(23)22(9-20-14)10-4-5-12(24-3)19-8-10/h4-9H,1-3H3
InChIKeyLALUZJQFRGXURK-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.46
Rot. Bonds3

About 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11717319) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11717319
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1
InChIInChI=1S/C17H15N5O2S/c1-21(2)11-6-7-18-16-13(11)14-15(25-16)17(23)22(9-20-14)10-4-5-12(24-3)19-8-10/h4-9H,1-3H3
InChIKeyLALUZJQFRGXURK-UHFFFAOYSA-N
XLogP2.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11717319) is 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cn1.
What is the InChIKey of 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is LALUZJQFRGXURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-21(2)11-6-7-18-16-13(11)14-15(25-16)17(23)22(9-20-14)10-4-5-12(24-3)19-8-10/h4-9H,1-3H3.
What are the key properties of 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 353.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-(6-methoxy-3-pyridinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11717319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).