CID 87134307

C22H23AsN2O5S — CID 87134307

IUPAC—
SMILESCOc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(C)[As]
InChIInChI=1S/C22H23AsN2O5S/c1-12(23)22(26)25-16-8-13(6-7-17(16)27-2)15-11-24-31-21(15)14-9-18(28-3)20(30-5)19(10-14)29-4/h6-12H,1-5H3,(H,25,26)
InChIKeyNMMCOUGOPAUYLY-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.43
Rot. Bonds8

About CID 87134307

CID 87134307 (PubChem CID 87134307) has the molecular formula C22H23AsN2O5S and a molecular weight of 502.42 g/mol.

Molecular Properties

Compound NameCID 87134307
PubChem CID87134307
Molecular FormulaC22H23AsN2O5S
Molecular Weight502.42 g/mol
Exact Mass502.05
IUPAC Name—
SMILESCOc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(C)[As]
InChIInChI=1S/C22H23AsN2O5S/c1-12(23)22(26)25-16-8-13(6-7-17(16)27-2)15-11-24-31-21(15)14-9-18(28-3)20(30-5)19(10-14)29-4/h6-12H,1-5H3,(H,25,26)
InChIKeyNMMCOUGOPAUYLY-UHFFFAOYSA-N
XLogP4.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 87134307 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 158967705
2-amino-3-hydroxy-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]butanamide
CID 76570054
[(2R)-4-carboxy-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-1-oxobutan-2-yl]azanium chloride
CID 158821119
2-amino-3-(1H-imidazol-5-yl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl]propanamide
CID 76570071
3-amino-3-hydroxy-N-[2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-1,2-thiazol-5-yl]phenyl]propanamide
CID 66744969
[(2S)-1-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 158911020
[(1S)-2-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]anilino]-2-oxo-1-phenylethyl]azanium chloride
CID 159338348
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87207958
[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]phenyl] sulfite
CID 71172547
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87103618
(2R)-2-amino-N-[2-methoxy-5-[5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazol-4-yl]phenyl]-3-(3H-pyrrol-4-yl)propanamide
CID 162173210
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]butanamide;hydrochloride
CID 66929609

Frequently Asked Questions

What is the IUPAC name of CID 87134307?
The IUPAC name of CID 87134307 (CID 87134307) is not available.
What is the SMILES notation for CID 87134307?
The canonical SMILES for CID 87134307 is COc1ccc(-c2cnsc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(C)[As].
What is the InChIKey of CID 87134307?
The InChIKey is NMMCOUGOPAUYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23AsN2O5S/c1-12(23)22(26)25-16-8-13(6-7-17(16)27-2)15-11-24-31-21(15)14-9-18(28-3)20(30-5)19(10-14)29-4/h6-12H,1-5H3,(H,25,26).
What are the key properties of CID 87134307?
CID 87134307 has a molecular weight of 502.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87134307 is sourced from PubChem (CID 87134307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).