CID 58534126

C20H23NO2S — CID 58534126

IUPAC—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C20H23NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h5-12H,1,13-14H2,2-4H3
InChIKeyGEJNBQPTKGCUKF-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.84
Rot. Bonds8

About CID 58534126

CID 58534126 (PubChem CID 58534126) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol.

Molecular Properties

Compound NameCID 58534126
PubChem CID58534126
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name—
SMILES[CH]Oc1ccc(SCC(=C)COc2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C20H23NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h5-12H,1,13-14H2,2-4H3
InChIKeyGEJNBQPTKGCUKF-UHFFFAOYSA-N
XLogP4.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58534126?
The IUPAC name of CID 58534126 (CID 58534126) is not available.
What is the SMILES notation for CID 58534126?
The canonical SMILES for CID 58534126 is [CH]Oc1ccc(SCC(=C)COc2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of CID 58534126?
The InChIKey is GEJNBQPTKGCUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15(13-23-18-8-6-17(7-9-18)21(3)4)14-24-19-10-11-20(22-5)16(2)12-19/h5-12H,1,13-14H2,2-4H3.
What are the key properties of CID 58534126?
CID 58534126 has a molecular weight of 341.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534126 is sourced from PubChem (CID 58534126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).