1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone

C11H14N2OS — CID 63379628

IUPAC1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone
SMILESCC(=O)c1nc2c(s1)C1CCC(C2)N1C
InChIInChI=1S/C11H14N2OS/c1-6(14)11-12-8-5-7-3-4-9(13(7)2)10(8)15-11/h7,9H,3-5H2,1-2H3
InChIKeyCZQYMFORUQAIAP-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.04
Rot. Bonds1

About 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone

1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone (PubChem CID 63379628) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone.

Molecular Properties

Compound Name1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone
PubChem CID63379628
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone
SMILESCC(=O)c1nc2c(s1)C1CCC(C2)N1C
InChIInChI=1S/C11H14N2OS/c1-6(14)11-12-8-5-7-3-4-9(13(7)2)10(8)15-11/h7,9H,3-5H2,1-2H3
InChIKeyCZQYMFORUQAIAP-UHFFFAOYSA-N
XLogP2.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone?
The IUPAC name of 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone (CID 63379628) is 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone.
What is the SMILES notation for 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone?
The canonical SMILES for 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone is CC(=O)c1nc2c(s1)C1CCC(C2)N1C.
What is the InChIKey of 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone?
The InChIKey is CZQYMFORUQAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-6(14)11-12-8-5-7-3-4-9(13(7)2)10(8)15-11/h7,9H,3-5H2,1-2H3.
What are the key properties of 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone?
1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone has a molecular weight of 222.31 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)ethanone is sourced from PubChem (CID 63379628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).