2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C20H19N5O2S — CID 6411499

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3OC)nc21
InChIInChI=1S/C20H19N5O2S/c1-3-25-15-10-6-4-8-13(15)18-19(25)22-20(24-23-18)28-12-17(26)21-14-9-5-7-11-16(14)27-2/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyJVAXUCJDJHEMMA-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.74
Rot. Bonds6

About 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 6411499) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID6411499
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3OC)nc21
InChIInChI=1S/C20H19N5O2S/c1-3-25-15-10-6-4-8-13(15)18-19(25)22-20(24-23-18)28-12-17(26)21-14-9-5-7-11-16(14)27-2/h4-11H,3,12H2,1-2H3,(H,21,26)
InChIKeyJVAXUCJDJHEMMA-UHFFFAOYSA-N
XLogP3.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 6411499) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3OC)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is JVAXUCJDJHEMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-25-15-10-6-4-8-13(15)18-19(25)22-20(24-23-18)28-12-17(26)21-14-9-5-7-11-16(14)27-2/h4-11H,3,12H2,1-2H3,(H,21,26).
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 6411499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).