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

C23H23N5O3S — CID 6414933

IUPACethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-4-18(21(29)24-15-12-10-14(11-13-15)22(30)31-5-2)32-23-25-20-19(26-27-23)16-8-6-7-9-17(16)28(20)3/h6-13,18H,4-5H2,1-3H3,(H,24,29)
InChIKeyDZXAARYNIBUPEZ-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.20
Rot. Bonds7

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

ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate (PubChem CID 6414933) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate
PubChem CID6414933
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Nameethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-4-18(21(29)24-15-12-10-14(11-13-15)22(30)31-5-2)32-23-25-20-19(26-27-23)16-8-6-7-9-17(16)28(20)3/h6-13,18H,4-5H2,1-3H3,(H,24,29)
InChIKeyDZXAARYNIBUPEZ-UHFFFAOYSA-N
XLogP4.20
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.20
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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate (CID 6414933) is ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(C)c3n2)cc1.
What is the InChIKey of ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate?
The InChIKey is DZXAARYNIBUPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-4-18(21(29)24-15-12-10-14(11-13-15)22(30)31-5-2)32-23-25-20-19(26-27-23)16-8-6-7-9-17(16)28(20)3/h6-13,18H,4-5H2,1-3H3,(H,24,29).
What are the key properties of ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate?
ethyl 4-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate has a molecular weight of 449.54 g/mol, XLogP of 4.20, 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-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]benzoate is sourced from PubChem (CID 6414933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).