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

C11H13N5O2S — CID 10107646

IUPAC11-acetyl-5-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)CN(C(C)=O)CC3
InChIInChI=1S/C11H13N5O2S/c1-6(17)15-4-3-8-7(5-15)9(18)16-10(12-8)13-11(14-16)19-2/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyALCZUWFYBDGRNT-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.04
Rot. Bonds1

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

11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 10107646) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is 11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID10107646
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC Name11-acetyl-5-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)CN(C(C)=O)CC3
InChIInChI=1S/C11H13N5O2S/c1-6(17)15-4-3-8-7(5-15)9(18)16-10(12-8)13-11(14-16)19-2/h3-5H2,1-2H3,(H,12,13,14)
InChIKeyALCZUWFYBDGRNT-UHFFFAOYSA-N
XLogP0.04
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-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 11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 10107646) is 11-acetyl-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 11-acetyl-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 11-acetyl-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)CN(C(C)=O)CC3.
What is the InChIKey of 11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is ALCZUWFYBDGRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-6(17)15-4-3-8-7(5-15)9(18)16-10(12-8)13-11(14-16)19-2/h3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 11-acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-acetyl-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 279.32 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-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 10107646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).