7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

C11H13N3O2S — CID 129309107

IUPAC7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C
InChIInChI=1S/C11H13N3O2S/c1-3-4-16-14-8-5-13(11(14)15)7(2)9-10(8)17-6-12-9/h3,6-8H,1,4-5H2,2H3
InChIKeyUKPSFUMMHSJJKF-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.11
Rot. Bonds3

About 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one

7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (PubChem CID 129309107) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.

Molecular Properties

Compound Name7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
PubChem CID129309107
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one
SMILESC=CCON1C(=O)N2CC1c1scnc1C2C
InChIInChI=1S/C11H13N3O2S/c1-3-4-16-14-8-5-13(11(14)15)7(2)9-10(8)17-6-12-9/h3,6-8H,1,4-5H2,2H3
InChIKeyUKPSFUMMHSJJKF-UHFFFAOYSA-N
XLogP2.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one 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 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The IUPAC name of 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one (CID 129309107) is 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one.
What is the SMILES notation for 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The canonical SMILES for 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is C=CCON1C(=O)N2CC1c1scnc1C2C.
What is the InChIKey of 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
The InChIKey is UKPSFUMMHSJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-3-4-16-14-8-5-13(11(14)15)7(2)9-10(8)17-6-12-9/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one?
7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one has a molecular weight of 251.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-9-one is sourced from PubChem (CID 129309107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).