4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

C11H9BrN2O2S — CID 167207039

IUPAC4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCOc1cc2n(c(=O)n1)CCc1cc(Br)sc1-2
InChIInChI=1S/C11H9BrN2O2S/c1-16-9-5-7-10-6(4-8(12)17-10)2-3-14(7)11(15)13-9/h4-5H,2-3H2,1H3
InChIKeyJSYRXIOKPMCOPQ-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.30
Rot. Bonds1

About 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one

4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (PubChem CID 167207039) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.

Molecular Properties

Compound Name4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
PubChem CID167207039
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
SMILESCOc1cc2n(c(=O)n1)CCc1cc(Br)sc1-2
InChIInChI=1S/C11H9BrN2O2S/c1-16-9-5-7-10-6(4-8(12)17-10)2-3-14(7)11(15)13-9/h4-5H,2-3H2,1H3
InChIKeyJSYRXIOKPMCOPQ-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-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 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The IUPAC name of 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one (CID 167207039) is 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one.
What is the SMILES notation for 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The canonical SMILES for 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is COc1cc2n(c(=O)n1)CCc1cc(Br)sc1-2.
What is the InChIKey of 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
The InChIKey is JSYRXIOKPMCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-16-9-5-7-10-6(4-8(12)17-10)2-3-14(7)11(15)13-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one?
4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one has a molecular weight of 313.18 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-12-methoxy-3-thia-9,11-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one is sourced from PubChem (CID 167207039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).