2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

C22H22N6O3S — CID 6487443

IUPAC2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O
InChIInChI=1S/C22H22N6O3S/c1-13-4-9-17-16(10-13)20-21(28(17)11-19(30)31)24-22(26-25-20)32-12-18(29)23-14-5-7-15(8-6-14)27(2)3/h4-10H,11-12H2,1-3H3,(H,23,29)(H,30,31)
InChIKeyXKGKIWQGASPDDP-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.17
Rot. Bonds7

About 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid

2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 6487443) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID6487443
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O
InChIInChI=1S/C22H22N6O3S/c1-13-4-9-17-16(10-13)20-21(28(17)11-19(30)31)24-22(26-25-20)32-12-18(29)23-14-5-7-15(8-6-14)27(2)3/h4-10H,11-12H2,1-3H3,(H,23,29)(H,30,31)
InChIKeyXKGKIWQGASPDDP-UHFFFAOYSA-N
XLogP3.17
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetic acid
CID 3129877
3-[3-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propyl]-1H-benzimidazol-2-one
CID 5310786
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
N-cyclopropyl-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5771026
Ethyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 6401440
N-cyclohexyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401499
N-(2-Fluoro-benzyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 8296949
N-Cyclopropyl-2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetamide
CID 24792694
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]thio}acetamide
CID 2894008
10-allyl-3-(allylthio)-7-methyl-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole
CID 2895788
2-[8-Methyl-3-[2-oxo-2-(propylamino)ethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 3227815
8-Methyl-3-(2-morpholin-4-yl-ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
CID 6398899

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 6487443) is 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O.
What is the InChIKey of 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is XKGKIWQGASPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-13-4-9-17-16(10-13)20-21(28(17)11-19(30)31)24-22(26-25-20)32-12-18(29)23-14-5-7-15(8-6-14)27(2)3/h4-10H,11-12H2,1-3H3,(H,23,29)(H,30,31).
What are the key properties of 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-(dimethylamino)anilino]-2-oxoethyl]sulfanyl-8-methyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 6487443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).