2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

C20H18N6O4S — CID 6411042

IUPAC2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O4S/c1-10-6-11(2)17-13(7-10)18-19(22-17)23-20(25-24-18)31-9-16(27)21-14-5-4-12(30-3)8-15(14)26(28)29/h4-8H,9H2,1-3H3,(H,21,27)(H,22,23,25)
InChIKeyJILXTEQCEVSUOW-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.77
Rot. Bonds6

About 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 6411042) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID6411042
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O4S/c1-10-6-11(2)17-13(7-10)18-19(22-17)23-20(25-24-18)31-9-16(27)21-14-5-4-12(30-3)8-15(14)26(28)29/h4-8H,9H2,1-3H3,(H,21,27)(H,22,23,25)
InChIKeyJILXTEQCEVSUOW-UHFFFAOYSA-N
XLogP3.77
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6402949
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(3-chloro-4-methylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6403233
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737673
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
3-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
CID 7431127
N-(4-methoxy-2-nitrophenyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 2935158
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 19581182
N-(2,4-dimethoxyphenyl)-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813342

Frequently Asked Questions

What is the IUPAC name of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 6411042) is 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is JILXTEQCEVSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-10-6-11(2)17-13(7-10)18-19(22-17)23-20(25-24-18)31-9-16(27)21-14-5-4-12(30-3)8-15(14)26(28)29/h4-8H,9H2,1-3H3,(H,21,27)(H,22,23,25).
What are the key properties of 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 438.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 6411042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).