CID 87817671

C20H19AsN3O5S — CID 87817671

IUPAC—
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)[As]S(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H19AsN3O5S/c1-3-29-20(26)17-9-14(10-22)19(23-13(17)2)24-11-15(12-24)18(25)21-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3
InChIKeyAEYXJGNAADUZFC-UHFFFAOYSA-N
MW488.38 g/mol
LogP1.49
Rot. Bonds7

About CID 87817671

CID 87817671 (PubChem CID 87817671) has the molecular formula C20H19AsN3O5S and a molecular weight of 488.38 g/mol.

Molecular Properties

Compound NameCID 87817671
PubChem CID87817671
Molecular FormulaC20H19AsN3O5S
Molecular Weight488.38 g/mol
Exact Mass488.03
IUPAC Name—
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)[As]S(=O)(=O)c3ccccc3)C2)nc1C
InChIInChI=1S/C20H19AsN3O5S/c1-3-29-20(26)17-9-14(10-22)19(23-13(17)2)24-11-15(12-24)18(25)21-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3
InChIKeyAEYXJGNAADUZFC-UHFFFAOYSA-N
XLogP1.49
TPSA117.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
ethyl 5-cyano-6-[3-[(2-methoxycarbonylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15982925
ethyl 6-[3-(benzenesulfonylcarbamoyl)azetidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate
CID 25164223
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 5-cyano-2-methyl-6-[4-[(2-phenylacetyl)sulfamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24831204
ethyl 6-[3-[(benzylcarbamoylamino)methyl]azetidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 24751015
ethyl 5-cyano-6-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 11539926
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 68911874
1-(3-cyano-5-ethoxycarbonyl-6-methylsulfanyl-2-pyridinyl)azetidine-3-carboxylic acid
CID 68597873
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988

Frequently Asked Questions

What is the IUPAC name of CID 87817671?
The IUPAC name of CID 87817671 (CID 87817671) is not available.
What is the SMILES notation for CID 87817671?
The canonical SMILES for CID 87817671 is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)[As]S(=O)(=O)c3ccccc3)C2)nc1C.
What is the InChIKey of CID 87817671?
The InChIKey is AEYXJGNAADUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19AsN3O5S/c1-3-29-20(26)17-9-14(10-22)19(23-13(17)2)24-11-15(12-24)18(25)21-30(27,28)16-7-5-4-6-8-16/h4-9,15H,3,11-12H2,1-2H3.
What are the key properties of CID 87817671?
CID 87817671 has a molecular weight of 488.38 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87817671 is sourced from PubChem (CID 87817671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).