2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

C13H13ClN4O2S — CID 169149963

IUPAC2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCC(C)c1nn(CC(N)=O)c(=O)c2cc3cc(Cl)sc3n12
InChIInChI=1S/C13H13ClN4O2S/c1-6(2)11-16-17(5-10(15)19)12(20)8-3-7-4-9(14)21-13(7)18(8)11/h3-4,6H,5H2,1-2H3,(H2,15,19)
InChIKeyGYLXIGXVWVVTSB-UHFFFAOYSA-N
MW324.79 g/mol
LogP1.97
Rot. Bonds3

About 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide

2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (PubChem CID 169149963) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
PubChem CID169149963
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCC(C)c1nn(CC(N)=O)c(=O)c2cc3cc(Cl)sc3n12
InChIInChI=1S/C13H13ClN4O2S/c1-6(2)11-16-17(5-10(15)19)12(20)8-3-7-4-9(14)21-13(7)18(8)11/h3-4,6H,5H2,1-2H3,(H2,15,19)
InChIKeyGYLXIGXVWVVTSB-UHFFFAOYSA-N
XLogP1.97
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The IUPAC name of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (CID 169149963) is 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The canonical SMILES for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is CC(C)c1nn(CC(N)=O)c(=O)c2cc3cc(Cl)sc3n12.
What is the InChIKey of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The InChIKey is GYLXIGXVWVVTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-6(2)11-16-17(5-10(15)19)12(20)8-3-7-4-9(14)21-13(7)18(8)11/h3-4,6H,5H2,1-2H3,(H2,15,19).
What are the key properties of 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide has a molecular weight of 324.79 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-9-oxo-12-propan-2-yl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 169149963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).