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

C21H21N5OS — CID 6402913

IUPAC2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)nc21
InChIInChI=1S/C21H21N5OS/c1-3-26-17-12-8-7-11-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyMYYZGMWKIWQJOY-AWEZNQCLSA-N
MW391.50 g/mol
LogP3.97
Rot. Bonds6

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

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 6402913) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID6402913
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)nc21
InChIInChI=1S/C21H21N5OS/c1-3-26-17-12-8-7-11-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,27)/t14-/m0/s1
InChIKeyMYYZGMWKIWQJOY-AWEZNQCLSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7712339
N-[(1R)-1-cyclopropylethyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 40668033
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55567793
methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
N-(4-benzoylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23832808
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 6409247
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 6402913) is 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)nc21.
What is the InChIKey of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MYYZGMWKIWQJOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-26-17-12-8-7-11-16(17)19-20(26)23-21(25-24-19)28-13-18(27)22-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,22,27)/t14-/m0/s1.
What are the key properties of 2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 6402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).