CID 58534128

C29H23F3O2S — CID 58534128

IUPAC—
SMILES[CH]Oc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C29H23F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h2-17H,18-19H2,1H3/b21-17+
InChIKeyVQPBBJBUFMWUFV-HEHNFIMWSA-N
MW492.56 g/mol
LogP8.47
Rot. Bonds8

About CID 58534128

CID 58534128 (PubChem CID 58534128) has the molecular formula C29H23F3O2S and a molecular weight of 492.56 g/mol.

Molecular Properties

Compound NameCID 58534128
PubChem CID58534128
Molecular FormulaC29H23F3O2S
Molecular Weight492.56 g/mol
Exact Mass492.14
IUPAC Name—
SMILES[CH]Oc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C29H23F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h2-17H,18-19H2,1H3/b21-17+
InChIKeyVQPBBJBUFMWUFV-HEHNFIMWSA-N
XLogP8.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze CID 58534128 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 58534128?
The IUPAC name of CID 58534128 (CID 58534128) is not available.
What is the SMILES notation for CID 58534128?
The canonical SMILES for CID 58534128 is [CH]Oc1ccc(SC/C(=C/c2cccc3ccccc23)COc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of CID 58534128?
The InChIKey is VQPBBJBUFMWUFV-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H23F3O2S/c1-20-16-26(14-15-28(20)33-2)35-19-21(17-23-8-5-7-22-6-3-4-9-27(22)23)18-34-25-12-10-24(11-13-25)29(30,31)32/h2-17H,18-19H2,1H3/b21-17+.
What are the key properties of CID 58534128?
CID 58534128 has a molecular weight of 492.56 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534128 is sourced from PubChem (CID 58534128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).