5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C9H11N5OS — CID 10014382

IUPAC5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCSc1nc2nc3c(c(=O)n2[nH]1)CNCC3
InChIInChI=1S/C9H11N5OS/c1-16-9-12-8-11-6-2-3-10-4-5(6)7(15)14(8)13-9/h10H,2-4H2,1H3,(H,11,12,13)
InChIKeyNDZONTDIWFSWQG-UHFFFAOYSA-N
MW237.29 g/mol
LogP-0.21
Rot. Bonds1

About 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 10014382) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID10014382
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCSc1nc2nc3c(c(=O)n2[nH]1)CNCC3
InChIInChI=1S/C9H11N5OS/c1-16-9-12-8-11-6-2-3-10-4-5(6)7(15)14(8)13-9/h10H,2-4H2,1H3,(H,11,12,13)
InChIKeyNDZONTDIWFSWQG-UHFFFAOYSA-N
XLogP-0.21
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 10014382) is 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CSc1nc2nc3c(c(=O)n2[nH]1)CNCC3.
What is the InChIKey of 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is NDZONTDIWFSWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c1-16-9-12-8-11-6-2-3-10-4-5(6)7(15)14(8)13-9/h10H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 237.29 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 10014382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).