12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C13H15N3O2S — CID 92563971

IUPAC12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCC(=O)N1CCc2nc3scc(C)c3c(=O)n2CC1
InChIInChI=1S/C13H15N3O2S/c1-8-7-19-12-11(8)13(18)16-6-5-15(9(2)17)4-3-10(16)14-12/h7H,3-6H2,1-2H3
InChIKeyJVLVLNXALAMKSM-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.17
Rot. Bonds

About 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 92563971) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID92563971
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCC(=O)N1CCc2nc3scc(C)c3c(=O)n2CC1
InChIInChI=1S/C13H15N3O2S/c1-8-7-19-12-11(8)13(18)16-6-5-15(9(2)17)4-3-10(16)14-12/h7H,3-6H2,1-2H3
InChIKeyJVLVLNXALAMKSM-UHFFFAOYSA-N
XLogP1.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 92563971) is 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is CC(=O)N1CCc2nc3scc(C)c3c(=O)n2CC1.
What is the InChIKey of 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is JVLVLNXALAMKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-7-19-12-11(8)13(18)16-6-5-15(9(2)17)4-3-10(16)14-12/h7H,3-6H2,1-2H3.
What are the key properties of 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 277.35 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-4-methyl-6-thia-1,8,12-triazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 92563971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).