N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C25H15N5O3S — CID 6415404

IUPACN-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H15N5O3S/c31-19(12-34-25-28-24-21(29-30-25)15-8-3-4-10-17(15)27-24)26-18-11-5-9-16-20(18)23(33)14-7-2-1-6-13(14)22(16)32/h1-11H,12H2,(H,26,31)(H,27,28,30)
InChIKeyIETOCVBUWSXOCT-UHFFFAOYSA-N
MW465.49 g/mol
LogP4.01
Rot. Bonds4

About N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 6415404) has the molecular formula C25H15N5O3S and a molecular weight of 465.49 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
PubChem CID6415404
Molecular FormulaC25H15N5O3S
Molecular Weight465.49 g/mol
Exact Mass465.09
IUPAC NameN-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H15N5O3S/c31-19(12-34-25-28-24-21(29-30-25)15-8-3-4-10-17(15)27-24)26-18-11-5-9-16-20(18)23(33)14-7-2-1-6-13(14)22(16)32/h1-11H,12H2,(H,26,31)(H,27,28,30)
InChIKeyIETOCVBUWSXOCT-UHFFFAOYSA-N
XLogP4.01
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
N-[4-[(2S)-butan-2-yl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917167
N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6403496
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-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6405481
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6410307
N-(4-amino-1,2,5-oxadiazol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5294688

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 6415404) is N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
The InChIKey is IETOCVBUWSXOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N5O3S/c31-19(12-34-25-28-24-21(29-30-25)15-8-3-4-10-17(15)27-24)26-18-11-5-9-16-20(18)23(33)14-7-2-1-6-13(14)22(16)32/h1-11H,12H2,(H,26,31)(H,27,28,30).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?
N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 465.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 6415404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).