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

C12H12N4O2S — CID 16671898

IUPAC2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(N)=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C12H12N4O2S/c1-2-10-14-15(6-9(13)17)11(18)8-5-7-3-4-19-12(7)16(8)10/h3-5H,2,6H2,1H3,(H2,13,17)
InChIKeyWZNUARRTZWIYPC-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.76
Rot. Bonds3

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

2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (PubChem CID 16671898) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-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-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
PubChem CID16671898
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
SMILESCCc1nn(CC(N)=O)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C12H12N4O2S/c1-2-10-14-15(6-9(13)17)11(18)8-5-7-3-4-19-12(7)16(8)10/h3-5H,2,6H2,1H3,(H2,13,17)
InChIKeyWZNUARRTZWIYPC-UHFFFAOYSA-N
XLogP0.76
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
12-ethyl-10-(2-morpholin-4-yl-2-oxoethyl)-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-9-one
CID 16669926
N-cyclobutyl-2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670005
ethyl 2-[12-(methoxymethyl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetate
CID 169150019
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 16669942
2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]acetamide
CID 95797928
N-[(5-methylfuran-2-yl)methyl]-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 16670885
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
(2R)-2-(12-methyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)propanamide
CID 51494783
N,N-diethyl-2-(9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide
CID 126468463
2-(12-ethyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-pyridin-4-ylacetamide
CID 16669755
2-[12-(2-hydroxypropan-2-yl)-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl]acetaldehyde
CID 169149952

Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-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-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide (CID 16671898) is 2-(12-ethyl-9-oxo-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-(12-ethyl-9-oxo-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-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide is CCc1nn(CC(N)=O)c(=O)c2cc3ccsc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
The InChIKey is WZNUARRTZWIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-10-14-15(6-9(13)17)11(18)8-5-7-3-4-19-12(7)16(8)10/h3-5H,2,6H2,1H3,(H2,13,17).
What are the key properties of 2-(12-ethyl-9-oxo-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)acetamide?
2-(12-ethyl-9-oxo-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 276.32 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-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 16671898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).