2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C22H21N5O3S — CID 5292658

IUPAC2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1
InChIInChI=1S/C22H21N5O3S/c1-12-8-13(2)19(14(3)9-12)23-17(28)11-31-22-24-21-20(25-26-22)15-6-4-5-7-16(15)27(21)10-18(29)30/h4-9H,10-11H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyWALRYUOHQYMQNZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.72
Rot. Bonds6

About 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 5292658) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID5292658
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1
InChIInChI=1S/C22H21N5O3S/c1-12-8-13(2)19(14(3)9-12)23-17(28)11-31-22-24-21-20(25-26-22)15-6-4-5-7-16(15)27(21)10-18(29)30/h4-9H,10-11H2,1-3H3,(H,23,28)(H,29,30)
InChIKeyWALRYUOHQYMQNZ-UHFFFAOYSA-N
XLogP3.72
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 5292658) is 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is Cc1cc(C)c(NC(=O)CSc2nnc3c4ccccc4n(CC(=O)O)c3n2)c(C)c1.
What is the InChIKey of 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is WALRYUOHQYMQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-12-8-13(2)19(14(3)9-12)23-17(28)11-31-22-24-21-20(25-26-22)15-6-4-5-7-16(15)27(21)10-18(29)30/h4-9H,10-11H2,1-3H3,(H,23,28)(H,29,30).
What are the key properties of 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 435.51 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 5292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).