N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C17H15N7O3S — CID 6405481

IUPACN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCn1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(=O)n(C)c1=O
InChIInChI=1S/C17H15N7O3S/c1-23-11(7-13(26)24(2)17(23)27)19-12(25)8-28-16-20-15-14(21-22-16)9-5-3-4-6-10(9)18-15/h3-7H,8H2,1-2H3,(H,19,25)(H,18,20,22)
InChIKeyKPEDXNYDAOBGGL-UHFFFAOYSA-N
MW397.42 g/mol
LogP0.63
Rot. Bonds4

About N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 6405481) has the molecular formula C17H15N7O3S and a molecular weight of 397.42 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID6405481
Molecular FormulaC17H15N7O3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC NameN-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESCn1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(=O)n(C)c1=O
InChIInChI=1S/C17H15N7O3S/c1-23-11(7-13(26)24(2)17(23)27)19-12(25)8-28-16-20-15-14(21-22-16)9-5-3-4-6-10(9)18-15/h3-7H,8H2,1-2H3,(H,19,25)(H,18,20,22)
InChIKeyKPEDXNYDAOBGGL-UHFFFAOYSA-N
XLogP0.63
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5294688
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 4615529
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6323684
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135441869
N-[(3,4-dimethoxyphenyl)methyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8916508

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 6405481) is N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is Cn1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)cc(=O)n(C)c1=O.
What is the InChIKey of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is KPEDXNYDAOBGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3S/c1-23-11(7-13(26)24(2)17(23)27)19-12(25)8-28-16-20-15-14(21-22-16)9-5-3-4-6-10(9)18-15/h3-7H,8H2,1-2H3,(H,19,25)(H,18,20,22).
What are the key properties of N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 397.42 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 6405481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).