CID 87784643

C20H16AsBr2N2O6S — CID 87784643

IUPAC—
SMILESCS(=O)(=O)[As]Cc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C20H16AsBr2N2O6S/c1-32(29,30)21-10-12-3-2-11-6-14(4-5-17(11)24-12)31-20-15(22)7-13(8-16(20)23)25-18(26)9-19(27)28/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyKSFBEKNCPXGYEW-UHFFFAOYSA-N
MW647.15 g/mol
LogP4.13
Rot. Bonds8

About CID 87784643

CID 87784643 (PubChem CID 87784643) has the molecular formula C20H16AsBr2N2O6S and a molecular weight of 647.15 g/mol.

Molecular Properties

Compound NameCID 87784643
PubChem CID87784643
Molecular FormulaC20H16AsBr2N2O6S
Molecular Weight647.15 g/mol
Exact Mass644.83
IUPAC Name—
SMILESCS(=O)(=O)[As]Cc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1
InChIInChI=1S/C20H16AsBr2N2O6S/c1-32(29,30)21-10-12-3-2-11-6-14(4-5-17(11)24-12)31-20-15(22)7-13(8-16(20)23)25-18(26)9-19(27)28/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyKSFBEKNCPXGYEW-UHFFFAOYSA-N
XLogP4.13
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.15
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dibromo-4-(2-methylquinolin-6-yl)oxyanilino]-3-oxopropanoic acid
CID 68528301
methyl 3-[3,5-dibromo-4-[2-methyl-3-(methylcarbamoyl)indazol-5-yl]oxyanilino]-3-oxopropanoate
CID 68526736
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877
3,5-dibromo-4-(4-methyl-2-propylquinolin-6-yl)oxybenzoic acid
CID 68525313
2-[3,5-dibromo-4-[3-methyl-2-[2-(methylamino)-2-oxoethyl]indazol-5-yl]oxyanilino]acetic acid
CID 68525377
2-[3,5-dibromo-4-[1-[(dimethylamino)methyl]indol-5-yl]oxyanilino]-2-oxoacetic acid
CID 142086272
3-[4-[3-(2,4-dichlorophenyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 22344938
3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
CID 115163268
(6-methoxyquinolin-2-yl)methylphosphonic acid
CID 67774367
2-[[2-(6-methylquinolin-2-yl)acetyl]amino]acetic acid
CID 110490348

Frequently Asked Questions

What is the IUPAC name of CID 87784643?
The IUPAC name of CID 87784643 (CID 87784643) is not available.
What is the SMILES notation for CID 87784643?
The canonical SMILES for CID 87784643 is CS(=O)(=O)[As]Cc1ccc2cc(Oc3c(Br)cc(NC(=O)CC(=O)O)cc3Br)ccc2n1.
What is the InChIKey of CID 87784643?
The InChIKey is KSFBEKNCPXGYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16AsBr2N2O6S/c1-32(29,30)21-10-12-3-2-11-6-14(4-5-17(11)24-12)31-20-15(22)7-13(8-16(20)23)25-18(26)9-19(27)28/h2-8H,9-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of CID 87784643?
CID 87784643 has a molecular weight of 647.15 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87784643 is sourced from PubChem (CID 87784643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).