CID 87827558

C15H19AsN4O3S — CID 87827558

IUPAC—
SMILESCC(C)Cn1cnc2c([As])nc3cccnc3c21.CCS(=O)(=O)O
InChIInChI=1S/C13H13AsN4.C2H6O3S/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5/h3-5,7-8H,6H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHJDUOWHYEIHUOY-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.32
Rot. Bonds3

About CID 87827558

CID 87827558 (PubChem CID 87827558) has the molecular formula C15H19AsN4O3S and a molecular weight of 410.33 g/mol.

Molecular Properties

Compound NameCID 87827558
PubChem CID87827558
Molecular FormulaC15H19AsN4O3S
Molecular Weight410.33 g/mol
Exact Mass410.04
IUPAC Name—
SMILESCC(C)Cn1cnc2c([As])nc3cccnc3c21.CCS(=O)(=O)O
InChIInChI=1S/C13H13AsN4.C2H6O3S/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5/h3-5,7-8H,6H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyHJDUOWHYEIHUOY-UHFFFAOYSA-N
XLogP1.32
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-butan-2-ylimidazo[4,5-c][1,5]naphthyridin-1-yl)butanoate
CID 91299827
CID 87834401
CID 87834401
1-[4-[4-(4-aminobutan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]butyl]-3-butylurea
CID 54378483
[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]hydrazine
CID 11107934
N,N'-bis[4-(4-aminoimidazo[4,5-c][1,5]naphthyridin-1-yl)butyl]propanediamide
CID 23525615
N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]heptanamide
CID 162361130
4-[4-(1-aminopropan-2-yl)imidazo[4,5-c][1,5]naphthyridin-1-yl]-N-methoxybutan-1-amine
CID 91519763
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-N-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
CID 163665582
N'-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]methanediamine
CID 71085783
1-[4-[[1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]phenyl]ethanone
CID 121000271
potassium;2-methylpropan-2-olate;1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 158181700
3-(2-methylpropyl)benzo[f]benzimidazole-4,9-dione
CID 18679019

Frequently Asked Questions

What is the IUPAC name of CID 87827558?
The IUPAC name of CID 87827558 (CID 87827558) is not available.
What is the SMILES notation for CID 87827558?
The canonical SMILES for CID 87827558 is CC(C)Cn1cnc2c([As])nc3cccnc3c21.CCS(=O)(=O)O.
What is the InChIKey of CID 87827558?
The InChIKey is HJDUOWHYEIHUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13AsN4.C2H6O3S/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5/h3-5,7-8H,6H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of CID 87827558?
CID 87827558 has a molecular weight of 410.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87827558 is sourced from PubChem (CID 87827558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).