2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

C21H19FN4O2S — CID 20884932

IUPAC2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)cc1
InChIInChI=1S/C21H19FN4O2S/c1-29-17-5-2-14(3-6-17)8-9-23-20(27)12-26-21(28)19-11-15-10-16(22)4-7-18(15)25(19)13-24-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,27)
InChIKeyVWBIKQJIYSYNET-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.87
Rot. Bonds6

About 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide

2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 20884932) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID20884932
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(CCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)cc1
InChIInChI=1S/C21H19FN4O2S/c1-29-17-5-2-14(3-6-17)8-9-23-20(27)12-26-21(28)19-11-15-10-16(22)4-7-18(15)25(19)13-24-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,27)
InChIKeyVWBIKQJIYSYNET-UHFFFAOYSA-N
XLogP2.87
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide with MolForge

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Related Compounds

2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 20884947
2-(8-fluoro-4-methyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(2-phenylethyl)acetamide
CID 20884963
N-[2-(4-chlorophenyl)ethyl]-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884640
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 20884907
N-[(2,5-dimethoxyphenyl)methyl]-2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 20884948
4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 46272869
N-[2-(4-fluorophenyl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 36511322
N-[(4-chlorophenyl)methyl]-2-(1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetamide
CID 6623376
2-(4-fluorophenoxy)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 110790579
N-[2-(4-fluorophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756687
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
2-(4-ethyl-8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-(3-methoxypropyl)acetamide
CID 20885008

Frequently Asked Questions

What is the IUPAC name of 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide (CID 20884932) is 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc(CCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)cc1.
What is the InChIKey of 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is VWBIKQJIYSYNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-29-17-5-2-14(3-6-17)8-9-23-20(27)12-26-21(28)19-11-15-10-16(22)4-7-18(15)25(19)13-24-26/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,27).
What are the key properties of 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide?
2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 410.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-fluoro-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 20884932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).