CID 173151913

C23H19AsClN4O2S — CID 173151913

IUPAC—
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)c([As]C2=NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1
InChIInChI=1S/C23H19AsClN4O2S/c1-23(2,3)21(31)28-14-5-6-16(25)15(12-14)24-22-29-20(30)19(32-22)11-13-4-7-17-18(10-13)27-9-8-26-17/h4-12H,1-3H3,(H,28,31)
InChIKeyKGRNQOKWLIGMTO-UHFFFAOYSA-N
MW525.87 g/mol
LogP4.27
Rot. Bonds4

About CID 173151913

CID 173151913 (PubChem CID 173151913) has the molecular formula C23H19AsClN4O2S and a molecular weight of 525.87 g/mol.

Molecular Properties

Compound NameCID 173151913
PubChem CID173151913
Molecular FormulaC23H19AsClN4O2S
Molecular Weight525.87 g/mol
Exact Mass525.01
IUPAC Name—
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)c([As]C2=NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1
InChIInChI=1S/C23H19AsClN4O2S/c1-23(2,3)21(31)28-14-5-6-16(25)15(12-14)24-22-29-20(30)19(32-22)11-13-4-7-17-18(10-13)27-9-8-26-17/h4-12H,1-3H3,(H,28,31)
InChIKeyKGRNQOKWLIGMTO-UHFFFAOYSA-N
XLogP4.27
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.87
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173151913?
The IUPAC name of CID 173151913 (CID 173151913) is not available.
What is the SMILES notation for CID 173151913?
The canonical SMILES for CID 173151913 is CC(C)(C)C(=O)Nc1ccc(Cl)c([As]C2=NC(=O)C(=Cc3ccc4nccnc4c3)S2)c1.
What is the InChIKey of CID 173151913?
The InChIKey is KGRNQOKWLIGMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19AsClN4O2S/c1-23(2,3)21(31)28-14-5-6-16(25)15(12-14)24-22-29-20(30)19(32-22)11-13-4-7-17-18(10-13)27-9-8-26-17/h4-12H,1-3H3,(H,28,31).
What are the key properties of CID 173151913?
CID 173151913 has a molecular weight of 525.87 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173151913 is sourced from PubChem (CID 173151913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).