CID 58197023

C22H24N2O2S — CID 58197023

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C22H24N2O2S/c1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27)
InChIKeyJPUMMMXXSDGAJG-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.78
Rot. Bonds1

About CID 58197023

CID 58197023 (PubChem CID 58197023) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol.

Molecular Properties

Compound NameCID 58197023
PubChem CID58197023
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O
InChIInChI=1S/C22H24N2O2S/c1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27)
InChIKeyJPUMMMXXSDGAJG-UHFFFAOYSA-N
XLogP2.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197023?
The IUPAC name of CID 58197023 (CID 58197023) is not available.
What is the SMILES notation for CID 58197023?
The canonical SMILES for CID 58197023 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.
What is the InChIKey of CID 58197023?
The InChIKey is JPUMMMXXSDGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27).
What are the key properties of CID 58197023?
CID 58197023 has a molecular weight of 380.51 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197023 is sourced from PubChem (CID 58197023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).