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

C13H14N4O2S — CID 16671920

IUPAC3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(CCC(N)=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C13H14N4O2S/c1-2-11-15-16(5-3-10(14)18)12(19)9-7-8-4-6-20-13(8)17(9)11/h4,6-7H,2-3,5H2,1H3,(H2,14,18)
InChIKeyZGRUOXXYNSHRLX-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.15
Rot. Bonds4

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

3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide (PubChem CID 16671920) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide.

Molecular Properties

Compound Name3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
PubChem CID16671920
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
SMILESCCc1nn(CCC(N)=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C13H14N4O2S/c1-2-11-15-16(5-3-10(14)18)12(19)9-7-8-4-6-20-13(8)17(9)11/h4,6-7H,2-3,5H2,1H3,(H2,14,18)
InChIKeyZGRUOXXYNSHRLX-UHFFFAOYSA-N
XLogP1.15
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide?
The IUPAC name of 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide (CID 16671920) is 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide.
What is the SMILES notation for 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide?
The canonical SMILES for 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide is CCc1nn(CCC(N)=O)c(=O)c2cc3ccsc3n12.
What is the InChIKey of 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide?
The InChIKey is ZGRUOXXYNSHRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-11-15-16(5-3-10(14)18)12(19)9-7-8-4-6-20-13(8)17(9)11/h4,6-7H,2-3,5H2,1H3,(H2,14,18).
What are the key properties of 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide?
3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide has a molecular weight of 290.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide is sourced from PubChem (CID 16671920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).