ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate

C22H21N5O3S — CID 5294356

IUPACethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-27-17-8-6-5-7-16(17)19-20(27)24-22(26-25-19)31-13-18(28)23-15-11-9-14(10-12-15)21(29)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,28)
InChIKeyYNUGUBVVQDXOMI-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 5294356) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID5294356
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)cc1
InChIInChI=1S/C22H21N5O3S/c1-3-27-17-8-6-5-7-16(17)19-20(27)24-22(26-25-19)31-13-18(28)23-15-11-9-14(10-12-15)21(29)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,28)
InChIKeyYNUGUBVVQDXOMI-UHFFFAOYSA-N
XLogP3.91
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 5294356) is ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YNUGUBVVQDXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-3-27-17-8-6-5-7-16(17)19-20(27)24-22(26-25-19)31-13-18(28)23-15-11-9-14(10-12-15)21(29)30-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,28).
What are the key properties of ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 435.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 5294356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).