CID 87724629

C23H17AsClN3S — CID 87724629

IUPAC—
SMILESCc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(CC[As])cc1Cl
InChIInChI=1S/C23H17AsClN3S/c1-14-27-21-12-26-20-4-3-16(17-7-9-29-13-17)11-18(20)23(21)28(14)22-5-2-15(6-8-24)10-19(22)25/h2-5,7,9-13H,6,8H2,1H3
InChIKeyLXEFMBDVLCRYMP-UHFFFAOYSA-N
MW477.85 g/mol
LogP6.39
Rot. Bonds4

About CID 87724629

CID 87724629 (PubChem CID 87724629) has the molecular formula C23H17AsClN3S and a molecular weight of 477.85 g/mol.

Molecular Properties

Compound NameCID 87724629
PubChem CID87724629
Molecular FormulaC23H17AsClN3S
Molecular Weight477.85 g/mol
Exact Mass477.00
IUPAC Name—
SMILESCc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(CC[As])cc1Cl
InChIInChI=1S/C23H17AsClN3S/c1-14-27-21-12-26-20-4-3-16(17-7-9-29-13-17)11-18(20)23(21)28(14)22-5-2-15(6-8-24)10-19(22)25/h2-5,7,9-13H,6,8H2,1H3
InChIKeyLXEFMBDVLCRYMP-UHFFFAOYSA-N
XLogP6.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.85
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87724629?
The IUPAC name of CID 87724629 (CID 87724629) is not available.
What is the SMILES notation for CID 87724629?
The canonical SMILES for CID 87724629 is Cc1nc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(CC[As])cc1Cl.
What is the InChIKey of CID 87724629?
The InChIKey is LXEFMBDVLCRYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17AsClN3S/c1-14-27-21-12-26-20-4-3-16(17-7-9-29-13-17)11-18(20)23(21)28(14)22-5-2-15(6-8-24)10-19(22)25/h2-5,7,9-13H,6,8H2,1H3.
What are the key properties of CID 87724629?
CID 87724629 has a molecular weight of 477.85 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87724629 is sourced from PubChem (CID 87724629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).