ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

C16H18N4O2S — CID 6401497

IUPACethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1c(C)cc(C)cc12
InChIInChI=1S/C16H18N4O2S/c1-5-22-15(21)10(4)23-16-18-14-13(19-20-16)11-7-8(2)6-9(3)12(11)17-14/h6-7,10H,5H2,1-4H3,(H,17,18,20)/t10-/m0/s1
InChIKeyWBIZJKJMXFJGBY-JTQLQIEISA-N
MW330.41 g/mol
LogP3.17
Rot. Bonds4

About ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (PubChem CID 6401497) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
PubChem CID6401497
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nameethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1c(C)cc(C)cc12
InChIInChI=1S/C16H18N4O2S/c1-5-22-15(21)10(4)23-16-18-14-13(19-20-16)11-7-8(2)6-9(3)12(11)17-14/h6-7,10H,5H2,1-4H3,(H,17,18,20)/t10-/m0/s1
InChIKeyWBIZJKJMXFJGBY-JTQLQIEISA-N
XLogP3.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate (CID 6401497) is ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nnc2c(n1)[nH]c1c(C)cc(C)cc12.
What is the InChIKey of ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
The InChIKey is WBIZJKJMXFJGBY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-5-22-15(21)10(4)23-16-18-14-13(19-20-16)11-7-8(2)6-9(3)12(11)17-14/h6-7,10H,5H2,1-4H3,(H,17,18,20)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate?
ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate has a molecular weight of 330.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 6401497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).