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

C19H14BrN5O3S — CID 5292656

IUPAC2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(Br)c3)nc21
InChIInChI=1S/C19H14BrN5O3S/c20-11-4-3-5-12(8-11)21-15(26)10-29-19-22-18-17(23-24-19)13-6-1-2-7-14(13)25(18)9-16(27)28/h1-8H,9-10H2,(H,21,26)(H,27,28)
InChIKeyGGBAKCJHDJDWFO-UHFFFAOYSA-N
MW472.32 g/mol
LogP3.56
Rot. Bonds6

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

2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (PubChem CID 5292656) has the molecular formula C19H14BrN5O3S and a molecular weight of 472.32 g/mol. Its IUPAC name is 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
PubChem CID5292656
Molecular FormulaC19H14BrN5O3S
Molecular Weight472.32 g/mol
Exact Mass471.00
IUPAC Name2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(Br)c3)nc21
InChIInChI=1S/C19H14BrN5O3S/c20-11-4-3-5-12(8-11)21-15(26)10-29-19-22-18-17(23-24-19)13-6-1-2-7-14(13)25(18)9-16(27)28/h1-8H,9-10H2,(H,21,26)(H,27,28)
InChIKeyGGBAKCJHDJDWFO-UHFFFAOYSA-N
XLogP3.56
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid with MolForge

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Related Compounds

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
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
3-[[2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126843732
N-(4-benzoylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23832808
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 618401
2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5286886
N-(3-bromophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 4237422
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 2945669

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid (CID 5292656) is 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is O=C(O)Cn1c2ccccc2c2nnc(SCC(=O)Nc3cccc(Br)c3)nc21.
What is the InChIKey of 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
The InChIKey is GGBAKCJHDJDWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O3S/c20-11-4-3-5-12(8-11)21-15(26)10-29-19-22-18-17(23-24-19)13-6-1-2-7-14(13)25(18)9-16(27)28/h1-8H,9-10H2,(H,21,26)(H,27,28).
What are the key properties of 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid?
2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid has a molecular weight of 472.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid is sourced from PubChem (CID 5292656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).