CID 143967882

C24H27FN3O2S+ — CID 143967882

IUPAC—
SMILESCOc1ccc(-c2cc(NC3CCN([SH+](=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H26FN3O2S/c1-30-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)31(29)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3/p+1
InChIKeyWDKMCEZXDKZCKO-UHFFFAOYSA-O
MW440.56 g/mol
LogP4.70
Rot. Bonds6

About CID 143967882

CID 143967882 (PubChem CID 143967882) has the molecular formula C24H27FN3O2S+ and a molecular weight of 440.56 g/mol.

Molecular Properties

Compound NameCID 143967882
PubChem CID143967882
Molecular FormulaC24H27FN3O2S+
Molecular Weight440.56 g/mol
Exact Mass440.18
IUPAC Name—
SMILESCOc1ccc(-c2cc(NC3CCN([SH+](=O)C4CC4)CC3)c3cnccc3c2)cc1F
InChIInChI=1S/C24H26FN3O2S/c1-30-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)31(29)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3/p+1
InChIKeyWDKMCEZXDKZCKO-UHFFFAOYSA-O
XLogP4.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 143967882 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 143967882?
The IUPAC name of CID 143967882 (CID 143967882) is not available.
What is the SMILES notation for CID 143967882?
The canonical SMILES for CID 143967882 is COc1ccc(-c2cc(NC3CCN([SH+](=O)C4CC4)CC3)c3cnccc3c2)cc1F.
What is the InChIKey of CID 143967882?
The InChIKey is WDKMCEZXDKZCKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26FN3O2S/c1-30-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)31(29)20-3-4-20/h2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3/p+1.
What are the key properties of CID 143967882?
CID 143967882 has a molecular weight of 440.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143967882 is sourced from PubChem (CID 143967882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).